Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A
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9780128053478

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Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.045 ◽

2016 ◽

pp. 31-55

Author(s):

A.K. Das ◽

M. Meuwly

Keyword(s):

Chemical Reactions ◽

Force Fields ◽

Mechanistic Studies

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Copyright

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/s0076-6879(16)30197-5 ◽

2016 ◽

pp. iv

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QM/MM Calculations on Proteins

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.014 ◽

2016 ◽

pp. 119-158 ◽

Cited By ~ 42

Author(s):

U. Ryde

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Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.053 ◽

2016 ◽

pp. 75-104 ◽

Cited By ~ 3

Author(s):

F.L. Kearns ◽

P.S. Hudson ◽

S. Boresch ◽

H.L. Woodcock

Keyword(s):

Enzyme Catalysis ◽

Quantum Mechanical ◽

Free Energies

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Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.057 ◽

2016 ◽

pp. 359-388 ◽

Cited By ~ 4

Author(s):

J. Gao

Keyword(s):

Free Energy ◽

Perturbation Theory ◽

Path Integral ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Free Energy Perturbation ◽

Kinetic Isotope ◽

Energy Perturbation ◽

Integral Free Energy

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Born–Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.013 ◽

2016 ◽

pp. 105-118 ◽

Cited By ~ 8

Author(s):

Y. Zhou ◽

S. Wang ◽

Y. Li ◽

Y. Zhang

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Enzyme Reactions ◽

Dynamics Simulations

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Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.012 ◽

2016 ◽

pp. 57-74 ◽

Cited By ~ 2

Author(s):

D. Wu ◽

M.I. Fajer ◽

L. Cao ◽

X. Cheng ◽

W. Yang

Keyword(s):

Free Energy ◽

Enzyme Reaction ◽

Reaction Free Energy ◽

Energy Pathways

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Enzymatic Cleavage of Glycosidic Bonds

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.015 ◽

2016 ◽

pp. 159-183 ◽

Cited By ~ 9

Author(s):

L. Raich ◽

A. Nin-Hill ◽

A. Ardèvol ◽

C. Rovira

Keyword(s):

Enzymatic Cleavage ◽

Glycosidic Bonds

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Examinations of the Chemical Step in Enzyme Catalysis

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.017 ◽

2016 ◽

pp. 287-318 ◽

Cited By ~ 6

Author(s):

P. Singh ◽

Z. Islam ◽

A. Kohen

Keyword(s):

Enzyme Catalysis

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Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A ◽

10.1016/bs.mie.2016.05.019 ◽

2016 ◽

pp. 341-357 ◽

Cited By ~ 5

Author(s):

A. Duster ◽

C. Garza ◽

H. Lin

Keyword(s):

Substrate Uptake ◽

Solvent Exchange ◽

Product Release ◽

Adaptive Partitioning ◽

Dynamics Simulations

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Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part ALatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins

Copyright

QM/MM Calculations on Proteins

Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis

Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory

Born–Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions

Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways

Enzymatic Cleavage of Glycosidic Bonds

Examinations of the Chemical Step in Enzyme Catalysis

Adaptive Partitioning QM/MM Dynamics Simulations for Substrate Uptake, Product Release, and Solvent Exchange

Methods in Enzymology - Computational Approaches for Studying Enzyme Mechanism Part A
Latest Publications