All Stories

  1. Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems

    Article • The Journal of Chemical Physics, August 2019, American Institute of Physics

    Professor Jeetain Mittal

  2. A hybrid, bottom-up, structurally accurate, Go¯-like coarse-grained protein model

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Professor Jeetain Mittal, Tanmoy Sanyal

  3. Modelling and simulation of DNA-mediated self-assembly for superlattice design

    Article • Molecular Simulation, May 2019, Taylor & Francis

    Professor Jeetain Mittal

  4. Free Energy Surface of an Intrinsically Disordered Protein: Comparison between Temperature Replica Exchange Molecular Dynamics and Bias-Exchange Metadynamics

    Article • Journal of Chemical Theory and Computation, June 2015, American Chemical Society (ACS)

    Professor Jeetain Mittal

  5. Folding thermodynamics ofβ-hairpins studied by replica-exchange molecular dynamics simulations

    Article • Proteins Structure Function and Bioinformatics, May 2015, Wiley

    Professor Jeetain Mittal

  6. Computational study of trimer self-assembly and fluid phase behavior

    Article • The Journal of Chemical Physics, April 2015, American Institute of Physics

    Professor Jeetain Mittal

  7. Correction to Balanced Protein–Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association

    Article • Journal of Chemical Theory and Computation, April 2015, American Chemical Society (ACS)

    Professor Jeetain Mittal

  8. Equilibrium and nonequilibrium dynamics of soft sphere fluids

    Article • Soft Matter, January 2015, Royal Society of Chemistry

    Professor Jeetain Mittal

  9. Thermodynamics and Kinetics of Multi-Protein Binding in Crowded Environments

    Article • Biophysical Journal, January 2015, Elsevier

    Professor Jeetain Mittal

  10. Molecular Simulations of Unfolded and Intrinsically Disordered Proteins

    Article • Biophysical Journal, January 2015, Elsevier

    Professor Jeetain Mittal

  11. Membrane Cholesterol Association and Structure of Two Leukotoxin Peptides

    Article • Biophysical Journal, January 2015, Elsevier

    Professor Jeetain Mittal

  12. Optimized Force Fields for Simulations of Intrinsically Disordered Proteins

    Article • Biophysical Journal, January 2015, Elsevier

    Professor Jeetain Mittal

  13. Comparing Solution Structures of Amylin and CGRP by Nanosecond Laser-Pump Spectroscopy and Atomistic Simulations

    Article • Biophysical Journal, January 2015, Elsevier

    Professor Jeetain Mittal

  14. Role of solvation in pressure-induced helix stabilization

    Article • The Journal of Chemical Physics, December 2014, American Institute of Physics

    Professor Jeetain Mittal

  15. Disorder in Cholesterol-Binding Functionality of CRAC Peptides: A Molecular Dynamics Study

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

    Professor Jeetain Mittal

  16. Insights into DNA-mediated interparticle interactions from a coarse-grained model

    Article • The Journal of Chemical Physics, November 2014, American Institute of Physics

    Professor Jeetain Mittal

  17. Water transport through functionalized nanotubes with tunable hydrophobicity

    Article • The Journal of Chemical Physics, November 2014, American Institute of Physics

    Professor Jeetain Mittal

  18. Balanced Protein–Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association

    Article • Journal of Chemical Theory and Computation, November 2014, American Chemical Society (ACS)

    Professor Jeetain Mittal

  19. Macromolecular Crowding Effects on Coupled Folding and Binding

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

    Professor Jeetain Mittal

  20. Modest Influence of FRET Chromophores on the Properties of Unfolded Proteins

    Article • Biophysical Journal, October 2014, Elsevier

    Professor Jeetain Mittal

  21. Interaction of Single-Stranded DNA with Curved Carbon Nanotube Is Much Stronger Than with Flat Graphite

    Article • Journal of the American Chemical Society, September 2014, American Chemical Society (ACS)

    Professor Jeetain Mittal

  22. Correction to “Molecular Simulations Indicate Marked Differences in the Structure of Amylin Mutants, Correlated with Known Aggregation Propensity”

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

    Professor Jeetain Mittal

  23. Effect of molecular structure on fluid transport through carbon nanotubes

    Article • Molecular Physics, April 2014, Taylor & Francis

    Professor Jeetain Mittal

  24. Binding between DNA and Carbon Nanotubes Strongly Depends upon Sequence and Chirality

    Article • Langmuir, March 2014, American Chemical Society (ACS)

    Professor Jeetain Mittal

  25. Correlation of Helical Propensity in Amylin Sequences with Known Aggregation Propensity

    Article • Biophysical Journal, January 2014, Elsevier

    Professor Jeetain Mittal

  26. Molecular Simulations Indicate Marked Differences in the Structure of Amylin Mutants, Correlated with Known Aggregation Propensity

    Article • The Journal of Physical Chemistry, December 2013, American Chemical Society (ACS)

    Professor Jeetain Mittal

  27. Structural Stability and Binding Strength of a Designed Peptide–Carbon Nanotube Hybrid

    Article • The Journal of Physical Chemistry C, December 2013, American Chemical Society (ACS)

    Professor Jeetain Mittal

  28. Ab Initio Crystallization of Alkanes: Structure and Kinetics of Nuclei Formation

    Article • Macromolecules, November 2013, American Chemical Society (ACS)

    Professor Jeetain Mittal

  29. Folding free energy surfaces of three small proteins under crowding: validation of the postprocessing method by direct simulation

    Article • Physical Biology, August 2013, Institute of Physics Publishing

    Professor Jeetain Mittal

  30. Crowding Induced Entropy-Enthalpy Compensation in Protein Association Equilibria

    Article • Physical Review Letters, May 2013, American Physical Society (APS)

    Professor Jeetain Mittal

  31. Protein–protein interactions in a crowded environment

    Article • Biophysical Reviews, April 2013, Springer Science + Business Media

    Professor Jeetain Mittal

  32. Folding Kinetics and Unfolded State Dynamics of the GB1 Hairpin from Molecular Simulation

    Article • Journal of Chemical Theory and Computation, March 2013, American Chemical Society (ACS)

    Professor Jeetain Mittal

  33. Structural Ensemble of an Intrinsically Disordered Polypeptide

    Article • The Journal of Physical Chemistry, January 2013, American Chemical Society (ACS)

    Professor Jeetain Mittal, Thomas Truskett

  34. Structural Characteristics of Oligomeric DNA Strands Adsorbed onto Single-Walled Carbon Nanotubes

    Article • The Journal of Physical Chemistry, January 2013, American Chemical Society (ACS)

    Professor Jeetain Mittal

  35. DNA Base Dimers Are Stabilized by Hydrogen-Bonding Interactions Including Non-Watson–Crick Pairing Near Graphite Surfaces

    Article • The Journal of Physical Chemistry, October 2012, American Chemical Society (ACS)

    Professor Jeetain Mittal

  36. Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles

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

    Professor Jeetain Mittal

  37. Inclusion of Many-Body Effects in the Additive CHARMM Protein CMAP Potential Results in Enhanced Cooperativity of α-Helix and β-Hairpin Formation

    Article • Biophysical Journal, September 2012, Elsevier

    Professor Jeetain Mittal

  38. Smoothing of the GB1 Hairpin Folding Landscape by Interfacial Confinement

    Article • Biophysical Journal, August 2012, Elsevier

    Professor Jeetain Mittal

  39. Pair diffusion, hydrodynamic interactions, and available volume in dense fluids

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Professor Jeetain Mittal

  40. Molecular-Basis of Single-Walled Carbon Nanotube Recognition by Single-Stranded DNA

    Article • Nano Letters, March 2012, American Chemical Society (ACS)

    Professor Jeetain Mittal

  41. Residue-Specific α-Helix Propensities from Molecular Simulation

    Article • Biophysical Journal, March 2012, Elsevier

    Professor Jeetain Mittal

  42. Quantitative Theory for Protein-Protein Interactions in a Crowded Environment

    Article • Biophysical Journal, January 2012, Elsevier

    Professor Jeetain Mittal

  43. Water Transport through Nanotubes with Varying Interaction Strength between Tube Wall and Water

    Article • The Journal of Physical Chemistry Letters, December 2011, American Chemical Society (ACS)

    Professor Jeetain Mittal

  44. Sequence-Specific Self-Stitching Motif of Short Single-Stranded DNA on a Single-Walled Carbon Nanotube

    Article • Journal of the American Chemical Society, August 2011, American Chemical Society (ACS)

    Professor Jeetain Mittal

  45. Modest Protein−Crowder Attractive Interactions Can Counteract Enhancement of Protein Association by Intermolecular Excluded Volume Interactions

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

    Professor Jeetain Mittal

  46. Free-energy landscape of the GB1 hairpin in all-atom explicit solvent simulations with different force fields: Similarities and differences

    Article • Proteins Structure Function and Bioinformatics, February 2011, Wiley

    Professor Jeetain Mittal

  47. Macromolecular Crowding Effects on Multiprotein Binding Equilibria: Molecular Simulation and Theory

    Article • Biophysical Journal, February 2011, Elsevier

    Professor Jeetain Mittal

  48. Bind’NGO: Flexible Docking Model for Multiprotein Complexes with Intrinsically Disordered Segments

    Article • Biophysical Journal, February 2011, Elsevier

    Professor Jeetain Mittal

  49. Macromolecular crowding effects on protein–protein binding affinity and specificity

    Article • The Journal of Chemical Physics, November 2010, American Institute of Physics

    Professor Jeetain Mittal

  50. Protein Simulations with an Optimized Water Model: Cooperative Helix Formation and Temperature-Induced Unfolded State Collapse

    Article • The Journal of Physical Chemistry, November 2010, American Chemical Society (ACS)

    Professor Jeetain Mittal

  51. Tackling Force-Field Bias in Protein Folding Simulations: Folding of Villin HP35 and Pin WW Domains in Explicit Water

    Article • Biophysical Journal, August 2010, Elsevier

    Professor Jeetain Mittal

  52. Balance between α and β Structures in Ab Initio Protein Folding

    Article • The Journal of Physical Chemistry, July 2010, American Chemical Society (ACS)

    Professor Jeetain Mittal

  53. Erratum: “Relationship between thermodynamics and dynamics of supercooled liquids” [J. Chem. Phys. 125, 076102 (2006)]

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Professor Jeetain Mittal, Thomas Truskett

  54. Interfacial thermodynamics of confined water near molecularly rough surfaces

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

    Professor Jeetain Mittal

  55. Replica Exchange Simulations For Macromolecular Crowding Effects on Multiprotein Binding

    Article • Biophysical Journal, January 2010, Elsevier

    Professor Jeetain Mittal

  56. Dependence of Protein Folding Stability and Dynamics on the Density and Composition of Macromolecular Crowders

    Article • Biophysical Journal, January 2010, Elsevier

    Professor Jeetain Mittal

  57. Protein Folding Landscapes for Alpha- and Beta-Miniproteins Using All-Atom Simulations with an Optimized Force-Field

    Article • Biophysical Journal, January 2010, Elsevier

    Professor Jeetain Mittal

  58. Using Compressibility Factor as a Predictor of Confined Hard-Sphere Fluid Dynamics †

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

    Professor Jeetain Mittal

  59. Available states and available space: static properties that predict self-diffusivity of confined fluids

    Article • Journal of Statistical Mechanics Theory and Experiment, April 2009, Institute of Physics Publishing

    Professor Jeetain Mittal, Thomas Truskett

  60. Anomalous structure and dynamics of the Gaussian-core fluid

    Article • Physical Review E, March 2009, American Physical Society (APS)

    Professor Jeetain Mittal, Thomas Truskett

  61. Layering and Position-Dependent Diffusive Dynamics of Confined Fluids

    Article • Physical Review Letters, April 2008, American Physical Society (APS)

    Professor Jeetain Mittal, Thomas Truskett

  62. Structural anomalies of fluids: Origins in second and higher coordination shells

    Article • Physical Review E, April 2008, American Physical Society (APS)

    Professor Jeetain Mittal, Thomas Truskett

  63. Confinement, entropy, and single-particle dynamics of equilibrium hard-sphere mixtures

    Article • The Journal of Chemical Physics, October 2007, American Institute of Physics

    Professor Jeetain Mittal, Thomas Truskett

  64. Relationships between Self-Diffusivity, Packing Fraction, and Excess Entropy in Simple Bulk and Confined Fluids

    Article • The Journal of Physical Chemistry, August 2007, American Chemical Society (ACS)

    Professor Jeetain Mittal, Thomas Truskett

  65. How short-range attractions impact the structural order, self-diffusivity, and viscosity of a fluid

    Article • The Journal of Chemical Physics, July 2007, American Institute of Physics

    Professor Jeetain Mittal, Thomas Truskett

  66. Does confining the hard-sphere fluid between hard walls change its average properties?

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Professor Jeetain Mittal, Thomas Truskett

  67. Erratum: “Excess-entropy-based anomalies for a waterlike fluid” [J. Chem. Phys. 125, 244502 (2006)]

    Article • The Journal of Chemical Physics, May 2007, American Institute of Physics

    Professor Jeetain Mittal

  68. Quantitative Link between Single-Particle Dynamics and Static Structure of Supercooled Liquids

    Article • The Journal of Physical Chemistry, May 2007, American Chemical Society (ACS)

    Professor Jeetain Mittal

  69. Excess-entropy-based anomalies for a waterlike fluid

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Professor Jeetain Mittal, Thomas Truskett

  70. Using available volume to predict fluid diffusivity in random media

    Article • Physical Review E, October 2006, American Physical Society (APS)

    Professor Jeetain Mittal, Thomas Truskett

  71. Quantitative Link between Single-Particle Dynamics and Static Structure of Supercooled Liquids

    Article • The Journal of Physical Chemistry, September 2006, American Chemical Society (ACS)

    Professor Jeetain Mittal, Thomas Truskett

  72. Relationship between thermodynamics and dynamics of supercooled liquids

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Professor Jeetain Mittal, Thomas Truskett

  73. Thermodynamics Predicts How Confinement Modifies the Dynamics of the Equilibrium Hard-Sphere Fluid

    Article • Physical Review Letters, May 2006, American Physical Society (APS)

    Professor Jeetain Mittal, Thomas Truskett

  74. Using Energy Landscapes To Predict the Properties of Thin Films †

    Article • The Journal of Physical Chemistry, December 2004, American Chemical Society (ACS)

    Professor Jeetain Mittal, Thomas Truskett

  75. Erratum: Instability of Thin Liquid Films by Density Variations: A New Mechanism that Mimics Spinodal Dewetting [Phys. Rev. Lett.PRLTAO0031-9007 89 , 186101 (2002)]

    Article • Physical Review Letters, June 2003, American Physical Society (APS)

    Professor Jeetain Mittal

  76. Instability and Dewetting of Thin Films Induced by Density Variations

    Article • Langmuir, November 2002, American Chemical Society (ACS)

    Professor Ashutosh Sharma, Professor Jeetain Mittal

  77. Instability of Thin Liquid Films by Density Variations: A New Mechanism that Mimics Spinodal Dewetting

    Article • Physical Review Letters, October 2002, American Physical Society (APS)

    Professor Ashutosh Sharma, Professor Jeetain Mittal

  78. Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses

    Article • Wiley

    Professor Jeetain Mittal