All Stories

  1. Cancer-Causing Mutations Alter the Interplay Between Loop Dynamics and Catalysis in the Protein Tyrosine Phosphatases SHP-1 and SHP-2

    Article • March 2026, openRxiv

    Shina Caroline Lynn Kamerlin

  2. Minimal Perturbation of Activation Loop Dynamics Rewires Kinase Signaling

    Article • January 2026, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  3. Loop dynamics, allostery, and function in protein tyrosine phosphatases: insights from molecular simulations

    Article • Biochemical Society Transactions, January 2026, Portland Press Ltd.

    Shina Caroline Lynn Kamerlin

  4. Conformational Dynamics and Catalytic Backups in a Hyper-thermostable Engineered Archaeal Protein Tyrosine Phosphatase

    Article • JACS Au, December 2025, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  5. A personal journey through academia as a neurodiverse scientist

    Article • EMBO Reports, November 2025, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  6. WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

    Article • JACS Au, November 2025, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  7. Mechanistic Elucidation and Stereochemical Consequences of Alternative Binding of Alkenyl Substrates by Engineered Arylmalonate Decarboxylase

    Article • Journal of the American Chemical Society, October 2025, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  8. Generative AI techniques for conformational diversity and evolutionary adaptation of proteins

    Article • Current Opinion in Structural Biology, October 2025, Elsevier

    Shina Caroline Lynn Kamerlin

  9. Students must not be collateral damage in immigration clampdowns

    Article • EMBO Reports, July 2025, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  10. Deciphering the evolutionary origin of the enantioselectivity of short-chain dehydrogenases from plants toward 1-borneol

    Article • July 2025, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  11. Complete computational design of high-efficiency Kemp elimination enzymes

    Article • Nature, June 2025, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  12. WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

    Article • April 2025, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  13. WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

    Article • April 2025, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  14. The need to implement FAIR principles in biomolecular simulations

    Article • Nature Chemical Biology, April 2025, Springer Science + Business Media

    Dr Alberto Perez, Shina Caroline Lynn Kamerlin

  15. Enzyme Enhancement Through Computational Stability Design Targeting NMR-Determined Catalytic Hotspots

    Article • Journal of the American Chemical Society, March 2025, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  16. NIH’s 15% cap: a cost comparison and research outlook

    Article • EMBO Reports, March 2025, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  17. Redefining the Limits of Functional Continuity in the Early Evolution of P-Loop NTPases

    Article • Molecular Biology and Evolution, March 2025, Oxford University Press (OUP)

    Shina Caroline Lynn Kamerlin

  18. Using AI to prepare for academic interviews – don’t trade authenticity for polish

    Article • EMBO Reports, February 2025, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  19. High-efficiency Kemp eliminases by complete computational design

    Article • January 2025, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  20. Targeting MarA N‐terminal domain dynamics to prevent DNA binding

    Article • Protein Science, December 2024, Wiley

    Dr Marc Torrent Burgas, Shina Caroline Lynn Kamerlin

  21. Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots

    Article • December 2024, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  22. Using residue interaction networks to understand protein function and evolution and to engineer new proteins

    Article • Current Opinion in Structural Biology, December 2024, Elsevier

    Shina Caroline Lynn Kamerlin

  23. The winter holidays are glorious—except when they’re not

    Article • EMBO Reports, November 2024, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  24. Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases

    Article • JACS Au, August 2024, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  25. Conformational Modulation of a Mobile Loop Controls Catalysis in the (βα)8-Barrel Enzyme of Histidine Biosynthesis HisF

    Article • JACS Au, August 2024, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  26. Mandatory national language requirements in higher education

    Article • EMBO Reports, July 2024, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  27. SHP-1 Variants Broaden the Understanding of pH-Dependent Activities in Protein Tyrosine Phosphatases

    Article • JACS Au, July 2024, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  28. Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots

    Article • July 2024, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  29. Conformational modulation of a mobile loop controls catalysis in the (βα)8-barrel enzyme of histidine biosynthesis HisF

    Article • June 2024, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  30. In vitro fertilization and the ethics of frozen embryos

    Article • EMBO Reports, May 2024, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  31. Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases

    Article • May 2024, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  32. Key interaction networks: Identifying evolutionarily conserved non‐covalent interaction networks across protein families

    Article • Protein Science, February 2024, Wiley

    Shina Caroline Lynn Kamerlin

  33. The N-terminal helix of MarA as a key element in the mechanism of DNA binding

    Article • February 2024, Cold Spring Harbor Laboratory Press

    Dr Marc Torrent Burgas, Shina Caroline Lynn Kamerlin

  34. The ineligibility barrier for international researchers in US academia

    Article • EMBO Reports, January 2024, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  35. SHP-1 Variants Broaden the Understanding of pH-Dependent Activities in Protein Tyrosine Phosphatases

    Article • January 2024, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  36. Artificial, biomimetic and hybrid enzymes: general discussion

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  37. Friends and relatives: insight into conformational regulation from orthologues and evolutionary lineages using KIF and KIN

    Article • Faraday Discussions, January 2024, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  38. Sequence – dynamics – function relationships in protein tyrosine phosphatases

    Article • QRB Discovery, January 2024, Cambridge University Press

    Shina Caroline Lynn Kamerlin

  39. How to write a successful graduate school application

    Article • EMBO Reports, December 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  40. Correction to “Micelle Maker: An Online Tool for Generating Equilibrated Micelles as Direct Input for Molecular Dynamics Simulations”

    Article • ACS Omega, November 2023, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  41. Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across Protein Families

    Article • November 2023, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  42. A sensor complements the steric gate when DNA polymerase ϵ discriminates ribonucleotides

    Article • Nucleic Acids Research, October 2023, Oxford University Press (OUP)

    Shina Caroline Lynn Kamerlin

  43. Progress in using deep learning to treat cancer

    Article • Nature Computational Science, September 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  44. Representation matters: responding to the current campaign against DEI efforts

    Article • EMBO Reports, August 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  45. Publisher Correction: Loop dynamics and the evolution of enzyme activity

    Article • Nature Reviews Chemistry, June 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  46. Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

    Article • June 2023, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  47. Loop dynamics and the evolution of enzyme activity

    Article • Nature Reviews Chemistry, May 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  48. Science after Brexit: bright spots on the Horizon?

    Article • EMBO Reports, May 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  49. KIF—Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

    Article • The Journal of Chemical Physics, April 2023, American Institute of Physics

    Shina Caroline Lynn Kamerlin

  50. Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations

    Article • Journal of Molecular Graphics and Modelling, March 2023, Elsevier

    Shina Caroline Lynn Kamerlin

  51. The perceived decline of “disruptive” science and technology

    Article • EMBO Reports, February 2023, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  52. Conformational Selection of a Tryptophan Side Chain Drives the Generalized Increase in Activity of PET Hydrolases through a Ser/Ile Double Mutation

    Article • ACS Organic & Inorganic Au, January 2023, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  53. KIF – Key Interactions Finder: A Program to Identify the Key Molecular Interactions that Regulate Protein Conformational Changes

    Article • January 2023, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  54. Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation

    Article • Nature Communications, December 2022, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  55. Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

    Article • November 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  56. Scholars in peril: when being a scientist can land you in jail (or worse)

    Article • EMBO Reports, November 2022, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  57. Conformational Selection of a Tryptophan Side Chain Drives the Generalized Increase in Activity of PET Hydrolases Through a Ser/Ile Double Mutation

    Article • October 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  58. In Silico Ligand Docking Approaches to Characterise the Binding of Known Allosteric Modulators to the Glucagon-Like Peptide 1 Receptor and Prediction of ADME/Tox Properties

    Article • Applied Biosciences, August 2022, MDPI AG

    Shina Caroline Lynn Kamerlin

  59. Late‐termination of pregnancy for medical reasons: when abortion isn’t really by choice

    Article • EMBO Reports, June 2022, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  60. A Structural View into the Complexity of Carbon Dioxide Fixation

    Article • ACS Central Science, May 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  61. Correction to “Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases”

    Article • Journal of the American Chemical Society, May 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  62. Exploiting enzyme evolution for computational protein design

    Article • Trends in Biochemical Sciences, May 2022, Elsevier

    Shina Caroline Lynn Kamerlin

  63. Computational Advances in Protein Engineering and Enzyme Design

    Article • The Journal of Physical Chemistry B, April 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  64. Complex Loop Dynamics Underpin Activity, Specificity, and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

    Article • JACS Au, April 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  65. Adventures on the Routes of Protein Evolution—In Memoriam Dan Salah Tawfik (1955–2021)

    Article • Journal of Molecular Biology, April 2022, Elsevier

    Shina Caroline Lynn Kamerlin

  66. 5 suggestions to increase grant application success rates

    Article • EMBO Reports, March 2022, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  67. Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

    Article • ACS Catalysis, February 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  68. Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

    Article • January 2022, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  69. From flying cats to dancing proteins

    Article • Nature Reviews Chemistry, January 2022, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  70. Insights into the importance of WPD-loop sequence for activity and structure in protein tyrosine phosphatases

    Article • Chemical Science, January 2022, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  71. How to write a successful postdoc application – the PI perspective

    Article • EMBO Reports, November 2021, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  72. Insights into the Importance of WPD-Loop Sequence for Activity and Structure in Protein Tyrosine Phosphatases

    Article • September 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  73. Prenatal genetic screening and the evolving quest for “perfect babies”: at what cost for genetic diversity?

    Article • EMBO Reports, August 2021, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  74. The N-terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • The Journal of Physical Chemistry B, June 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  75. Dan Salah Tawfik (1955‐2021)—A giant of protein evolution

    Article • EMBO Reports, May 2021, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  76. Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

    Article • JACS Au, April 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  77. Academic motherhood – what happens when you can't make it happen?

    Article • EMBO Reports, April 2021, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  78. A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

    Article • April 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  79. Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

    Article • Journal of the American Chemical Society, March 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  80. Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

    Article • February 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  81. Journal Open Access and Plan S: Solving Problems or Shifting Burdens?

    Article • Development and Change, January 2021, Wiley

    Shina Caroline Lynn Kamerlin

  82. The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • January 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  83. A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

    Article • January 2021, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  84. Heme-binding enables allosteric modulation in an ancient TIM-barrel glycosidase

    Article • Nature Communications, January 2021, Springer Science + Business Media

    Dr. Jose A. Gavira, Shina Caroline Lynn Kamerlin

  85. When we increase diversity in academia, we all win

    Article • EMBO Reports, November 2020, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  86. Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor-Free Decarboxylase

    Article • Journal of the American Chemical Society, November 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  87. Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

    Article • November 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  88. Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

    Article • November 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  89. The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • October 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  90. Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

    Article • October 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  91. Open Access, Plan S, and researchers’ needs

    Article • EMBO Reports, September 2020, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  92. Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase

    Article • ACS Catalysis, September 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  93. The Role of Substrate-Coenzyme Crosstalk in Determining Turnover Rates in Rhodococcus ruber Alcohol Dehydrogenase

    Article • ACS Catalysis, July 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin, Professor Mikael Widersten

  94. Managing Coronavirus Disease 2019 Spread With Voluntary Public Health Measures: Sweden as a Case Study for Pandemic Control

    Article • Clinical Infectious Diseases, July 2020, Oxford University Press (OUP)

    Shina Caroline Lynn Kamerlin

  95. Female Faculty: Why So Few and Why Care?

    Article • Chemistry - A European Journal, June 2020, Wiley

    Shina Caroline Lynn Kamerlin

  96. Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase

    Article • June 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  97. Harnessing Conformational Plasticity to Generate Designer Enzymes

    Article • Journal of the American Chemical Society, June 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  98. Ground-State Destabilization Controls the Selectivity of a Cofactor-Free Decarboxylase

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  99. Ground-State Destabilization Controls the Selectivity of a Cofactor-Free Decarboxylase

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  100. The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  101. The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  102. Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

    Article • The Journal of Organic Chemistry, April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  103. Intervention strategies against COVID-19 and their estimated impact on Swedish healthcare capacity

    Article • April 2020, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  104. Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

    Article • April 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  105. Manipulating Conformational Dynamics To Repurpose Ancient Proteins for Modern Catalytic Functions

    Article • ACS Catalysis, March 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  106. Recent Advances in Understanding Biological GTP Hydrolysis through Molecular Simulation

    Article • ACS Omega, February 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  107. Short and simple sequences favored the emergence of N-helix phospho-ligand binding sites in the first enzymes

    Article • Proceedings of the National Academy of Sciences, February 2020, Proceedings of the National Academy of Sciences

    Shina Caroline Lynn Kamerlin

  108. Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

    Article • February 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  109. Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

    Article • February 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  110. Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

    Article • January 2020, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  111. Enhancing a de novo enzyme activity by computationally-focused ultra-low-throughput screening

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin, Dr. Jose A. Gavira

  112. G-Protein coupled receptors: structure and function in drug discovery

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  113. Errors in DFT integration grids and their potential impact on chemical shift calculations

    Article • Magnetic Resonance in Chemistry, December 2019, Wiley

    Shina Caroline Lynn Kamerlin

  114. Enzyme Evolution: An Epistatic Ratchet versus a Smooth Reversible Transition

    Article • Molecular Biology and Evolution, December 2019, Oxford University Press (OUP)

    Shina Caroline Lynn Kamerlin

  115. The role of ligand-gated conformational changes in enzyme catalysis

    Article • Biochemical Society Transactions, October 2019, Portland Press Ltd.

    Shina Caroline Lynn Kamerlin

  116. Higher-order epistasis shapes the fitness landscape of a xenobiotic-degrading enzyme

    Article • Nature Chemical Biology, October 2019, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  117. Uncovering the Role of Key Active-Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalyzed by Wild-Type and Variants of Triosephosphate Isomerase

    Article • Journal of the American Chemical Society, September 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  118. Uncovering the Role of Key Active Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalysed by Wild-Type and Variants of Triosephosphate Isomerase

    Article • September 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  119. Uncovering the Role of Key Active Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalysed by Wild-Type and Variants of Triosephosphate Isomerase

    Article • August 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  120. GTP Hydrolysis Without an Active Site Base: A Unifying Mechanism for Ras and Related GTPases

    Article • Journal of the American Chemical Society, June 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  121. Chemical and Biochemical Approaches for the Synthesis of Substituted Dihydroxybutanones and Di- and Tri-Hydroxypentanones

    Article • The Journal of Organic Chemistry, May 2019, American Chemical Society (ACS)

    Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  122. Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds

    Article • The Journal of Physical Chemistry Letters, April 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  123. Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

    Article • The Journal of Physical Chemistry B, April 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  124. Cryptic genetic variation shapes the adaptive evolutionary potential of enzymes

    Article • eLife, February 2019, eLife

    Shina Caroline Lynn Kamerlin

  125. Structural consequence of the most frequently recurring cancer-associated substitution in DNA polymerase ε

    Article • Nature Communications, January 2019, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  126. Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies

    Article • Biochemistry, January 2019, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  127. Higher-order epistatic networks underlie the evolutionary fitness landscape of a xenobiotic-degrading enzyme

    Article • December 2018, Cold Spring Harbor Laboratory Press

    Shina Caroline Lynn Kamerlin

  128. Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

    Article • December 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  129. Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case

    Article • Journal of the American Chemical Society, October 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  130. Debate on academic freedom and open access is healthy

    Article • Nature, October 2018, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  131. In Silico-Directed Evolution Using CADEE

    Article • September 2018, Springer Science + Business Media

    Ashish Runthala, Shina Caroline Lynn Kamerlin

  132. The evolution of multiple active site configurations in a designed enzyme

    Article • Nature Communications, September 2018, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  133. Enhancing the Steroid Sulfatase Activity of the Arylsulfatase from Pseudomonas aeruginosa

    Article • ACS Catalysis, August 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  134. Stereo- and Regioselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases

    Article • ACS Catalysis, July 2018, American Chemical Society (ACS)

    Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  135. Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset

    Article • Proceedings of the National Academy of Sciences, July 2018, Proceedings of the National Academy of Sciences

    Shina Caroline Lynn Kamerlin

  136. Conformational dynamics and enzyme evolution

    Article • Journal of The Royal Society Interface, July 2018, Royal Society Publishing

    Shina Caroline Lynn Kamerlin

  137. Publisher Correction: Evolution of chalcone isomerase from a noncatalytic ancestor

    Article • Nature Chemical Biology, May 2018, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  138. Evolution of chalcone isomerase from a noncatalytic ancestor

    Article • Nature Chemical Biology, April 2018, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  139. Amyloid-β Peptide Interactions with Amphiphilic Surfactants: Electrostatic and Hydrophobic Effects

    Article • ACS Chemical Neuroscience, April 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  140. Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase

    Article • ACS Omega, April 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  141. Epoxide hydrolysis as a model system for understanding flux through a branched reaction scheme

    Article • IUCrJ, March 2018, International Union of Crystallography

    Dr Shina Caroline Lynn Kamerlin, Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  142. Role of Ligand-Driven Conformational Changes in Enzyme Catalysis: Modeling the Reactivity of the Catalytic Cage of Triosephosphate Isomerase

    Article • Journal of the American Chemical Society, March 2018, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  143. Cooperativity and flexibility in enzyme evolution

    Article • Current Opinion in Structural Biology, February 2018, Elsevier

    Shina Caroline Lynn Kamerlin

  144. Challenges and advances in the computational modeling of biological phosphate hydrolysis

    Article • Chemical Communications, January 2018, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  145. Computer simulations of the catalytic mechanism of wild-type and mutant β-phosphoglucomutase

    Article • Organic & Biomolecular Chemistry, January 2018, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  146. Empirical Valence Bond Simulations of Organophosphate Hydrolysis: Theory and Practice

    Article • January 2018, Elsevier

    Shina Caroline Lynn Kamerlin

  147. Similar Active Sites and Mechanisms Do Not Lead to Cross-Promiscuity in Organophosphate Hydrolysis: Implications for Biotherapeutic Engineering

    Article • Journal of the American Chemical Society, November 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  148. Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions

    Article • The Journal of Physical Chemistry Letters, October 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  149. Shuffling Active Site Substate Populations Affects Catalytic Activity: The Case of Glucose Oxidase

    Article • ACS Catalysis, August 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  150. Micelle Maker: An Online Tool for Generating Equilibrated Micelles as Direct Input for Molecular Dynamics Simulations

    Article • ACS Omega, August 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  151. DNA Polymerase λ Active Site Favors a Mutagenic Mispair between the Enol Form of Deoxyguanosine Triphosphate Substrate and the Keto Form of Thymidine Template: A Free Energy Perturbation Study

    Article • The Journal of Physical Chemistry B, July 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  152. Enzyme Architecture: Modeling the Operation of a Hydrophobic Clamp in Catalysis by Triosephosphate Isomerase

    Article • Journal of the American Chemical Society, July 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  153. De novo active sites for resurrected Precambrian enzymes

    Article • Nature Communications, July 2017, Nature

    Dr. Jose A. Gavira, Shina Caroline Lynn Kamerlin

  154. Capturing the Role of Explicit Solvent in the Dimerization of RuV(bda) Water Oxidation Catalysts

    Article • Angewandte Chemie, May 2017, Wiley

    Shina Caroline Lynn Kamerlin

  155. Active Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes: The Case of Serum Paraoxonase 1

    Article • Journal of the American Chemical Society, January 2017, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  156. CADEE : Computer-Aided Directed Evolution of Enzymes

    Article • IUCrJ, January 2017, International Union of Crystallography

    Shina Caroline Lynn Kamerlin

  157. Simulating the reactions of substituted pyridinio-N-phosphonates with pyridine as a model for biological phosphoryl transfer

    Article • Organic & Biomolecular Chemistry, January 2017, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  158. Characterization of Mn(II) ion binding to the amyloid-β peptide in Alzheimer⿿s disease

    Article • Journal of Trace Elements in Medicine and Biology, December 2016, Elsevier

    Shina Caroline Lynn Kamerlin

  159. Probing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, October 2016, Royal Society Publishing

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  160. The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis

    Article • Journal of the American Chemical Society, August 2016, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  161. Laboratory‐Evolved Enzymes Provide Snapshots of the Development of Enantioconvergence in Enzyme‐Catalyzed Epoxide Hydrolysis

    Article • ChemBioChem, August 2016, Wiley

    Shina Caroline Lynn Kamerlin

  162. Where are the female science professors? A personal perspective

    Article • F1000Research, July 2016, Faculty of 1000, Ltd.

    Shina Caroline Lynn Kamerlin

  163. Where are the female science professors? A personal perspective

    Article • F1000Research, June 2016, Faculty of 1000, Ltd.

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  164. Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer

    Article • Biochemistry, May 2016, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  165. Laboratory evolved variant R-C1B1 of potato epoxide hydrolase StEH1

    Article • April 2016, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  166. Laboratory evolved variant R-C1B1D33E6 of potato epoxide hydrolase StEH1

    Article • April 2016, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  167. Laboratory evolved variant R-C1B1D33 of potato epoxide hydrolase StEH1

    Article • April 2016, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  168. Promiscuity and electrostatic flexibility in the alkaline phosphatase superfamily

    Article • Current Opinion in Structural Biology, April 2016, Elsevier

    Shina Caroline Lynn Kamerlin

  169. Conserved Motifs in Different Classes of GTPases Dictate their Specific Modes of Catalysis

    Article • ACS Catalysis, February 2016, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  170. Linking coupled motions and entropic effects to the catalytic activity of 2-deoxyribose-5-phosphate aldolase (DERA)

    Article • Chemical Science, January 2016, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Professor Mikael Widersten, Shina Caroline Lynn Kamerlin

  171. Conformational diversity and enantioconvergence in potato epoxide hydrolase 1

    Article • Organic & Biomolecular Chemistry, January 2016, Royal Society of Chemistry

    Shina Caroline Lynn Kamerlin

  172. Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome

    Article • Scientific Reports, October 2015, Springer Science + Business Media

    Shina Caroline Lynn Kamerlin

  173. structure of an H300N mutant of potato epoxide hydrolase, StEH1

    Article • September 2015, Protein Data Bank, Rutgers University

    Shina Caroline Lynn Kamerlin

  174. Modeling the mechanisms of biological GTP hydrolysis

    Article • Archives of Biochemistry and Biophysics, September 2015, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  175. Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes

    Article • ACS Catalysis, August 2015, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  176. Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily

    Article • Journal of the American Chemical Society, July 2015, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  177. Development and Application of a Nonbonded Cu2+ Model That Includes the Jahn–Teller Effect

    Article • The Journal of Physical Chemistry Letters, June 2015, American Chemical Society (ACS)

    Shina Caroline Lynn Kamerlin

  178. Faculty Opinions recommendation of Comparative laboratory evolution of ordered and disordered enzymes.

    Article • June 2015, F1000Research

    Shina Caroline Lynn Kamerlin

  179. Faculty Opinions recommendation of Site-specific protonation kinetics of acidic side chains in proteins determined by pH-dependent carboxyl (13)C NMR relaxation.

    Article • May 2015, F1000Research

    Shina Caroline Lynn Kamerlin

  180. Theoretical modelling of epigenetically modified DNA sequences

    Article • F1000Research, May 2015, Faculty of 1000, Ltd.

    Shina Caroline Lynn Kamerlin

  181. Recent advances in QM/MM free energy calculations using reference potentials

    Article • Biochimica et Biophysica Acta (BBA) - General Subjects, May 2015, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  182. Faculty Opinions recommendation of Structure of the key species in the enzymatic oxidation of methane to methanol.

    Article • April 2015, F1000Research

    Shina Caroline Lynn Kamerlin

  183. Catalytic Stimulation by Restrained Active-Site Floppiness—The Case of High Density Lipoprotein-Bound Serum Paraoxonase-1

    Article • Journal of Molecular Biology, March 2015, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  184. Theoretical modelling of epigenetically modified DNA sequences

    Article • F1000Research, February 2015, Faculty of 1000, Ltd.

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  185. Resolving Apparent Conflicts between Theoretical and Experimental Models of Phosphate Monoester Hydrolysis

    Article • Journal of the American Chemical Society, January 2015, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  186. The Conformation of a Catalytic Loop Is Central to GTPase Activity on the Ribosome

    Article • Biochemistry, January 2015, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  187. How valence bond theory can help you understand your (bio)chemical reaction

    Article • Chemical Society Reviews, January 2015, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  188. Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  189. Faculty Opinions recommendation of New reactions and products resulting from alternative interactions between the P450 enzyme and redox partners.

    Article • December 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  190. Understanding the structural and dynamic consequences of DNA epigenetic modifications: Computational insights into cytosine methylation and hydroxymethylation

    Article • Epigenetics, December 2014, Taylor & Francis

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  191. Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

    Article • Proteins Structure Function and Bioinformatics, November 2014, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  192. Faculty Opinions recommendation of A new family of iron-dependent halogenases acts on freestanding substrates.

    Article • November 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  193. Challenges in computational studies of enzyme structure, function and dynamics

    Article • Journal of Molecular Graphics and Modelling, November 2014, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  194. Faculty Opinions recommendation of Direct evidence for a covalent ene adduct intermediate in NAD(P)H-dependent enzymes.

    Article • October 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  195. Faculty Opinions recommendation of Physics-based method to validate and repair flaws in protein structures.

    Article • September 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  196. Editorial overview: Mechanisms: Chemical and computational probes of biological mechanism

    Article • Current Opinion in Chemical Biology, August 2014, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  197. Faculty Opinions recommendation of Membrane-integral pyrophosphatase subfamily capable of translocating both Na+ and H+.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  198. Faculty Opinions recommendation of DNA-mediated signaling by proteins with 4Fe-4S clusters is necessary for genomic integrity.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  199. Faculty Opinions recommendation of Connectivity between catalytic landscapes of the metallo-β-lactamase superfamily.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  200. Faculty Opinions recommendation of Enzyme architecture: deconstruction of the enzyme-activating phosphodianion interactions of orotidine 5'-monophosphate decarboxylase.

    Article • July 2014, F1000Research

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  201. Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

    Article • The Journal of Physical Chemistry B, April 2014, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  202. The Alkaline Hydrolysis of Sulfonate Esters: Challenges in Interpreting Experimental and Theoretical Data

    Article • The Journal of Organic Chemistry, April 2014, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  203. Concerted or Stepwise: How Much Do Free-Energy Landscapes Tell Us about the Mechanisms of Elimination Reactions?

    Article • The Journal of Organic Chemistry, February 2014, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  204. Energetics of activation of GTP hydrolysis on the ribosome

    Article • Nature Communications, April 2013, Springer Science + Business Media

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  205. Cellular Polyamines Promote Amyloid-Beta (Aβ) Peptide Fibrillation and Modulate the Aggregation Pathways

    Article • ACS Chemical Neuroscience, March 2013, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  206. Why nature really chose phosphate

    Article • Quarterly Reviews of Biophysics, January 2013, Cambridge University Press

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  207. Modeling catalytic promiscuity in the alkaline phosphatase superfamily

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  208. Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting

    Article • Theoretical Chemistry Accounts, November 2012, Springer Science + Business Media

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  209. Computational Study of the p K a Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  210. Computational Protein Engineering: Bridging the Gap between Rational Design and Laboratory Evolution

    Article • International Journal of Molecular Sciences, September 2012, MDPI AG

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  211. Base-Catalyzed Dehydration of 3-Substituted Benzene cis -1,2-Dihydrodiols: Stabilization of a Cyclohexadienide Anion Intermediate by Negative Aromatic Hyperconjugation

    Article • Journal of the American Chemical Society, August 2012, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  212. Catalytic promiscuity inPseudomonas aeruginosaarylsulfatase as an example of chemistry-driven protein evolution

    Article • FEBS Letters, April 2012, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  213. Examining the promiscuous phosphatase activity of Pseudomonas aeruginosa arylsulfatase: A comparison to analogous phosphatases

    Article • Proteins Structure Function and Bioinformatics, January 2012, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  214. Theoretical Comparison of p -Nitrophenyl Phosphate and Sulfate Hydrolysis in Aqueous Solution: Implications for Enzyme-Catalyzed Sulfuryl Transfer

    Article • The Journal of Organic Chemistry, November 2011, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  215. Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions

    Article • Proceedings of the National Academy of Sciences, August 2011, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  216. Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks

    Article • The Journal of Physical Chemistry B, June 2011, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  217. Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems

    Article • Annual Review of Physical Chemistry, May 2011, Annual Reviews

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  218. Multiscale modeling of biological functions

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  219. The effect of leaving group on mechanistic preference in phosphate monoester hydrolysis

    Article • Organic & Biomolecular Chemistry, January 2011, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  220. The empirical valence bond model: theory and applications

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, January 2011, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  221. On Catalytic Preorganization in Oxyanion Holes: Highlighting the Problems with the Gas-Phase Modeling of Oxyanion Holes and Illustrating the Need for Complete Enzyme Models

    Article • The Journal of Organic Chemistry, October 2010, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  222. Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

    Article • FEBS Letters, April 2010, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  223. Reply to Karplus: Conformational dynamics have no role in the chemical step

    Article • Proceedings of the National Academy of Sciences, April 2010, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  224. Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

    Article • Proceedings of the National Academy of Sciences, February 2010, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  225. An analysis of all the relevant facts and arguments indicates that enzyme catalysis does not involve large contributions from nuclear tunneling

    Article • Journal of Physical Organic Chemistry, January 2010, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  226. Phosphate ester analogues as probes for understanding enzyme catalysed phosphoryl transfer

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  227. The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions

    Article • Faraday Discussions, January 2010, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  228. On the Energetics of ATP Hydrolysis in Solution

    Article • The Journal of Physical Chemistry B, November 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  229. At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?

    Article • Proteins Structure Function and Bioinformatics, November 2009, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  230. Enzyme millisecond conformational dynamics do not catalyze the chemical step

    Article • Proceedings of the National Academy of Sciences, October 2009, Proceedings of the National Academy of Sciences

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  231. Correction to A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases

    Article • Biochemistry, August 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  232. On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

    Article • The Journal of Physical Chemistry B, August 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  233. A Computational Study of the Hydrolysis of dGTP Analogues with Halomethylene-Modified Leaving Groups in Solution: Implications for the Mechanism of DNA Polymerases

    Article • Biochemistry, June 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  234. Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

    Article • ChemPhysChem, May 2009, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  235. Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of p K a , Redox Reactions and Solvation Free Energies †

    Article • The Journal of Physical Chemistry B, February 2009, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  236. Dineopentyl Phosphate Hydrolysis: Evidence for Stepwise Water Attack

    Article • The Journal of Organic Chemistry, September 2008, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  237. Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies

    Article • ChemPhysChem, August 2008, Wiley

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  238. On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution †

    Article • Biochemistry, March 2008, American Chemical Society (ACS)

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  239. A molecular dynamics study of WPD-loop flexibility in PTP1B

    Article • Biochemical and Biophysical Research Communications, May 2007, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  240. The role of metal ions in phosphate ester hydrolysis

    Article • Organic & Biomolecular Chemistry, January 2007, Royal Society of Chemistry

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin

  241. A targeted molecular dynamics study of WPD loop movement in PTP1B

    Article • Biochemical and Biophysical Research Communications, July 2006, Elsevier

    Dr Shina Caroline Lynn Kamerlin, Shina Caroline Lynn Kamerlin