All Stories

  1. Message-passing neural networks for high-throughput polymer screening

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

    Dr Michael F Crowley

  2. Advancing catalytic fast pyrolysis through integrated multiscale modeling and experimentation: Challenges, progress, and perspectives

    Article • Wiley Interdisciplinary Reviews Energy and Environment, April 2018, Wiley

    Dr Michael F Crowley

  3. Structural and molecular dynamics studies of a C1-oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for substrate recognition

    Article • FEBS Journal, April 2018, Wiley

    Dr Michael F Crowley

  4. Structural, mutagenic and in silico studies of xyloglucan fucosylation in Arabidopsis thaliana suggest a water-mediated mechanism

    Article • The Plant Journal, August 2017, Wiley

    Dr Michael F Crowley, Sami Tuomivaara

  5. Comparison of the simulations of cellulosic crystals with three carbohydrate force fields

    Article • Carbohydrate Research, March 2016, Elsevier

    Dr Michael F Crowley

  6. Strategies to reduce end-product inhibition in family 48 glycoside hydrolases

    Article • Proteins Structure Function and Bioinformatics, February 2016, Wiley

    Dr Michael F Crowley

  7. Simulations of cellulose translocation in the bacterial cellulose synthase suggest a regulatory mechanism for the dimeric structure of cellulose

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

    Dr Michael F Crowley

  8. Electronic coupling through natural amino acids

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

    Dr Michael F Crowley

  9. New perspective on glycoside hydrolase binding to lignin from pretreated corn stover

    Article • Biotechnology for Biofuels, December 2015, Springer Science + Business Media

    Dr Michael F Crowley

  10. O-glycosylation effects on family 1 carbohydrate-binding module solution structures

    Article • FEBS Journal, September 2015, Wiley

    Dr Michael F Crowley

  11. The molecular origins of twist in cellulose I-beta

    Article • Carbohydrate Polymers, July 2015, Elsevier

    Dr Michael F Crowley

  12. Effects of Lytic Polysaccharide Monooxygenase Oxidation on Cellulose Structure and Binding of Oxidized Cellulose Oligomers to Cellulases

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

    Dr Michael F Crowley

  13. Biomass Particle Models with Realistic Morphology and Resolved Microstructure for Simulations of Intraparticle Transport Phenomena

    Article • Energy & Fuels, January 2015, American Chemical Society (ACS)

    Dr Michael F Crowley

  14. The Structure of the Catalytic Domain of a Plant Cellulose Synthase and Its Assembly into Dimers

    Article • The Plant Cell, July 2014, American Society of Plant Biologists (ASPB)

    Dr Michael F Crowley

  15. Carbohydrate–Protein Interactions That Drive Processive Polysaccharide Translocation in Enzymes Revealed from a Computational Study of Cellobiohydrolase Processivity

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

    Dr Michael F Crowley

  16. Towards a molecular-level theory of carbohydrate processivity in glycoside hydrolases

    Article • Current Opinion in Biotechnology, June 2014, Elsevier

    Dr Michael F Crowley

  17. Predicting Enzyme Adsorption to Lignin Films by Calculating Enzyme Surface Hydrophobicity

    Article • Journal of Biological Chemistry, May 2014, American Society for Biochemistry & Molecular Biology (ASBMB)

    Professor Joseph J Bozell, Dr Michael F Crowley

  18. Experimental and Modeling Studies of an Unusual Water-Filled Pore Structure with Possible Mechanistic Implications in Family 48 Cellulases

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

    Dr Michael F Crowley

  19. The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies

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

    Dr Michael F Crowley

  20. Glycoside Hydrolase Processivity Is Directly Related to Oligosaccharide Binding Free Energy

    Article • Journal of the American Chemical Society, December 2013, American Chemical Society (ACS)

    Dr Michael F Crowley

  21. New faster CHARMM molecular dynamics engine

    Article • Journal of Computational Chemistry, December 2013, Wiley

    Dr Michael F Crowley

  22. Endoglucanase Peripheral Loops Facilitate Complexation of Glucan Chains on Cellulose via Adaptive Coupling to the Emergent Substrate Structures

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

    Dr Michael F Crowley

  23. Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ

    Article • Cellulose, August 2013, Springer Science + Business Media

    Dr Michael F Crowley

  24. Glycosylated linkers in multimodular lignocellulose-degrading enzymes dynamically bind to cellulose

    Article • Proceedings of the National Academy of Sciences, August 2013, Proceedings of the National Academy of Sciences

    Dr Michael F Crowley

  25. Binding Site Dynamics and Aromatic–Carbohydrate Interactions in Processive and Non-Processive Family 7 Glycoside Hydrolases

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

    Dr Michael F Crowley

  26. Initial Recognition of a Cellodextrin Chain in the Cellulose-Binding Tunnel May Affect Cellobiohydrolase Directional Specificity

    Article • Biophysical Journal, February 2013, Elsevier

    Dr Michael F Crowley

  27. Effects of Lytic Polysaccharide Monooxygenase Oxidation on Cellulose Structure and Binding of Oxidized Cellulose Oligomers to Cellulases

    Article • Biophysical Journal, January 2013, Elsevier

    Dr Michael F Crowley

  28. Cellulase Linkers Are Optimized Based on Domain Type and Function: Insights from Sequence Analysis, Biophysical Measurements, and Molecular Simulation

    Article • PLoS ONE, November 2012, PLOS

    Dr Michael F Crowley

  29. Cellulose degrading enzymes have different binding of products

    Article • Journal of Biological Chemistry, May 2012, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Michael F Crowley

  30. Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields

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

    Dr Michael F Crowley

  31. Conversion of cellulose Iα to Iβ via a high temperature intermediate (I-HT) and other cellulose phase transformations

    Article • Cellulose, November 2011, Springer Science + Business Media

    Dr Michael F Crowley

  32. Protein Allostery at the Solid–Liquid Interface: Endoglucanase Attachment to Cellulose Affects Glucan Clenching in the Binding Cleft

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

    Dr Michael F Crowley

  33. Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Cellulase Examined with Molecular Simulation

    Article • Journal of Biological Chemistry, September 2011, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Michael F Crowley

  34. Coarse-Grain Model for Glucose, Cellobiose, and Cellotetraose in Water

    Article • Journal of Chemical Theory and Computation, July 2011, American Chemical Society (ACS)

    Dr Michael F Crowley

  35. Decrystallization of Oligosaccharides from the Cellulose Iβ Surface with Molecular Simulation

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

    Dr Michael F Crowley

  36. Sugar-binding sites on the surface of the carbohydrate-binding module of CBH I from Trichoderma reesei

    Article • Carbohydrate Research, May 2011, Elsevier

    Dr Michael F Crowley

  37. Examination of the α-Chitin Structure and Decrystallization Thermodynamics at the Nanoscale

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

    Dr Michael F Crowley

  38. Molecular-Level Origins of Biomass Recalcitrance: Decrystallization Free Energies for Four Common Cellulose Polymorphs

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

    Dr Michael F Crowley

  39. Applications of computational science for understanding enzymatic deconstruction of cellulose

    Article • Current Opinion in Biotechnology, April 2011, Elsevier

    Dr Michael F Crowley

  40. Breaking down cellulose to sugars requires sugar to leave the enzyme, measured by binding energy.

    Article • Journal of Biological Chemistry, March 2011, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Michael F Crowley

  41. High-Temperature Behavior of Cellulose I

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

    Dr Michael F Crowley

  42. The O-Glycosylated Linker from the Trichoderma reesei Family 7 Cellulase Is a Flexible, Disordered Protein

    Article • Biophysical Journal, December 2010, Elsevier

    Dr Michael F Crowley

  43. Modeling the Self-assembly of the Cellulosome Enzyme Complex

    Article • Journal of Biological Chemistry, November 2010, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Michael F Crowley

  44. Identification of Amino Acids Responsible for Processivity in a Family 1 Carbohydrate-Binding Module from a Fungal Cellulase

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

    Dr Michael F Crowley

  45. Computational Modeling in Lignocellulosic Biofuel Production

    Article • January 2010

    Dr Michael F Crowley

  46. Modeling the Cellulosome Using Multiscale Methods

    Article • January 2010, American Chemical Society (ACS)

    Dr Michael F Crowley

  47. Atomistic Simulation of Lignocellulosic Biomass and Associated Cellulosomal Protein Complexes

    Article • January 2010, American Chemical Society (ACS)

    Dr Michael F Crowley

  48. Computational simulations of the Trichoderma reesei cellobiohydrolase I acting on microcrystalline cellulose Iβ: the enzyme–substrate complex

    Article • Carbohydrate Research, October 2009, Elsevier

    Dr Michael F Crowley

  49. The Energy Landscape for the Interaction of the Family 1 Carbohydrate-Binding Module and the Cellulose Surface is Altered by Hydrolyzed Glycosidic Bonds

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

    Dr Michael F Crowley

  50. CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software

    Article • International Journal of Quantum Chemistry, July 2009, Wiley

    Dr Michael F Crowley

  51. Building a foundation for structure-based cellulosome design for cellulosic ethanol: Insight into cohesin-dockerin complexation from computer simulation

    Article • Protein Science, May 2009, Wiley

    Dr Michael F Crowley

  52. A biophysical perspective on the cellulosome: new opportunities for biomass conversion

    Article • Current Opinion in Biotechnology, June 2008, Elsevier

    Dr Michael F Crowley

  53. The implementation of a fast and accurate QM/MM potential method in Amber

    Article • Journal of Computational Chemistry, January 2008, Wiley

    Dr Michael F Crowley

  54. Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ

    Article • Cellulose, November 2007, Springer Science + Business Media

    Dr Michael F Crowley

  55. Modeling of the metallo-?-lactamase fromB. fragilis: Structural and dynamic effects of inhibitor binding

    Article • Proteins Structure Function and Bioinformatics, January 2001, Wiley

    Dr Michael F Crowley

  56. Molecular dynamics simulation study of DNA dodecamer d(CGCGAATTCGCG) in solution: conformation and hydration

    Article • Journal of Molecular Biology, October 1997, Elsevier

    Dr Michael F Crowley

  57. Stabilizing steady and periodic behavior in propagating flame fronts

    Article • Physica D Nonlinear Phenomena, June 1995, Elsevier

    Dr Michael F Crowley

  58. Controlling spatiotemporal dynamics of flame fronts

    Article • The Journal of Chemical Physics, October 1994, American Institute of Physics

    Dr Michael F Crowley

  59. AN ADAPTIVE CONTROL ALGORITHM FOR TRACKING UNSTABLE PERIODIC ORBITS

    Article • International Journal of Bifurcation and Chaos, October 1994, World Scientific Pub Co Pte Lt

    Dr Michael F Crowley

  60. Tracking unstable periodic orbits in the Belousov-Zhabotinsky reaction

    Article • Physical Review Letters, May 1994, American Physical Society (APS)

    Dr Michael F Crowley

  61. Molecular dynamics investigation of the MBE growth of Si on Si{110}

    Article • Surface Science, March 1993, Elsevier

    Dr Michael F Crowley

  62. Molecular dynamics investigation of the MBE growth of Si on Si{110}

    Article • Surface Science Letters, March 1993, Elsevier

    Dr Michael F Crowley

  63. Experimental and theoretical studies of a coupled chemical oscillator: phase death, multistability and in-phase and out-of-phase entrainment

    Article • The Journal of Physical Chemistry, March 1989, American Chemical Society (ACS)

    Dr Michael F Crowley

  64. Electrically coupled Belousov-Zhabotinskii oscillators. 1. Experiments and simulations

    Article • The Journal of Physical Chemistry, April 1986, American Chemical Society (ACS)

    Dr Michael F Crowley

  65. Electrically Coupled Belousov-Zhabotinskii Oscillators: Experimental Observation of Chaos in a Chemical System and Identification of its Source in the Field-Noyes Equations

    Article • January 1986, Springer Science + Business Media

    Dr Michael F Crowley

  66. Observation of a peculiar phenomenon in the cerium-ion-catalyzed Belousov-Zhabotinskii oscillator with acetylacetone in CSTR mode

    Article • Reaction Kinetics and Catalysis Letters, September 1985, Springer Science + Business Media

    Dr Michael F Crowley

  67. Asymptotic solutions of a reduced Oregonator model of the Belousov-Zhabotinsky reaction

    Article • The Journal of Physical Chemistry, February 1984, American Chemical Society (ACS)

    Dr Michael F Crowley

  68. Electrically Coupled Belousov-Zhabotinsky Oscillators: A Potential Chaos Generator

    Article • January 1981, Springer Science + Business Media

    Dr Michael F Crowley

  69. Computational Approaches to Study Cellulose Hydrolysis

    Article • Wiley

    Dr Michael F Crowley