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Toward Identification of the Reaction Coordinate Directly from the Transition State Ensemble Using the Kernel PCA Method

The journal of physical chemistry. B, 2011-03, Vol.115 (10), p.2465-2469

2011

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Internal Enzyme Motions as a Source of Catalytic Activity: Rate-Promoting Vibrations and Hydrogen Tunneling

The journal of physical chemistry. B, 2001-06, Vol.105 (23), p.5553-5558

2001

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Approximate inclusion of quantum effects in transition path sampling

The Journal of chemical physics, 2009-12, Vol.131 (22), p.224111-224111-7

2009

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The Evolution of the Acylation Mechanism in β‑Lactamase and Rapid Protein Dynamics

ACS catalysis, 2024-09, Vol.14 (18), p.13640-13651

2024

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Electric Fields and Fast Protein Dynamics in Enzymes

The journal of physical chemistry letters, 2017-12, Vol.8 (24), p.6165-6170

2017

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Atomistic description of the relationship between protein dynamics and catalysis with transition path sampling

Methods in enzymology, 2023, Vol.685, p.319-340

2023

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Role of Protein Motions in Catalysis by Formate Dehydrogenase

The journal of physical chemistry. B, 2020-10, Vol.124 (43), p.9483-9489

2020

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Method for Identifying Common Features in Reactive Trajectories of a Transition Path Sampling Ensemble

Journal of chemical theory and computation, 2022-06, Vol.18 (6), p.3997-4004

2022

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Large Kinetic Isotope Effects in Enzymatic Proton Transfer and the Role of Substrate Oscillations

Proceedings of the National Academy of Sciences - PNAS, 1997-11, Vol.94 (23), p.12360-12365

1997

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Connecting Conformational Motions to Rapid Dynamics in Human Purine Nucleoside Phosphorylase

The journal of physical chemistry. B, 2023-01, Vol.127 (1), p.144-150

2023

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The Role of Rapid Protein Dynamics in Artificial Enzyme Design

Biophysical journal, 2020-02, Vol.118 (3), p.138a-139a

2020

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Incorporating Fast Protein Dynamics into Enzyme Design: A Proposed Mutant Aromatic Amine Dehydrogenase

The journal of physical chemistry. B, 2017-08, Vol.121 (30), p.7290-7298

2017

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Transition path sampling study of classical rate-promoting vibrations

The Journal of chemical physics, 2004-10, Vol.121 (13), p.6442-6447

2004

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Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies

Biochemistry (Easton), 2016-01, Vol.55 (1), p.157-166

2016

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Protein Dynamics and Enzymatic Chemical Barrier Passage

The journal of physical chemistry. B, 2011-12, Vol.115 (51), p.15147-15158

2011

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Inverse heavy enzyme isotope effects in methylthioadenosine nucleosidases

Proceedings of the National Academy of Sciences - PNAS, 2021-10, Vol.118 (40), p.1

2021

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Phase Space Bottlenecks in Enzymatic Reactions

The journal of physical chemistry. B, 2016-01, Vol.120 (3), p.433-439

2016

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A molecular dynamics quantum Kramers study of proton transfer in solution

The Journal of chemical physics, 1999-01, Vol.110 (1), p.465-472

1999

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Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics

Journal of the American Chemical Society, 2016-03, Vol.138 (10), p.3403-3409

2016

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Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration

Molecular physics, 2012-05, Vol.110 (9-10), p.531-536

2012

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Inverse enzyme isotope effects in human purine nucleoside phosphorylase with heavy asparagine labels

Proceedings of the National Academy of Sciences - PNAS, 2018-07, Vol.115 (27), p.E6209-E6216

2018

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The Promoting Vibration in Human Heart Lactate Dehydrogenase Is a Preferred Vibrational Channel

The journal of physical chemistry. B, 2011-12, Vol.115 (51), p.15439-15444

2011

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Catalytic-site design for inverse heavy-enzyme isotope effects in human purine nucleoside phosphorylase

Proceedings of the National Academy of Sciences - PNAS, 2017-06, Vol.114 (25), p.6456-6461

2017

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Mass Modulation of Protein Dynamics Associated with Barrier Crossing in Purine Nucleoside Phosphorylase

The journal of physical chemistry letters, 2012-12, Vol.3 (23), p.3538-3544

2012

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Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1177-1181

2015

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Toward Identification of the Reaction Coordinate Directly from the Transition State Ensemble Using the Kernel PCA Method

Internal Enzyme Motions as a Source of Catalytic Activity: Rate-Promoting Vibrations and Hydrogen Tunneling

Approximate inclusion of quantum effects in transition path sampling

The Evolution of the Acylation Mechanism in β‑Lactamase and Rapid Protein Dynamics

Electric Fields and Fast Protein Dynamics in Enzymes

Atomistic description of the relationship between protein dynamics and catalysis with transition path sampling

Role of Protein Motions in Catalysis by Formate Dehydrogenase

Method for Identifying Common Features in Reactive Trajectories of a Transition Path Sampling Ensemble

Large Kinetic Isotope Effects in Enzymatic Proton Transfer and the Role of Substrate Oscillations

Connecting Conformational Motions to Rapid Dynamics in Human Purine Nucleoside Phosphorylase

The Role of Rapid Protein Dynamics in Artificial Enzyme Design

Incorporating Fast Protein Dynamics into Enzyme Design: A Proposed Mutant Aromatic Amine Dehydrogenase

Transition path sampling study of classical rate-promoting vibrations

Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies

Protein Dynamics and Enzymatic Chemical Barrier Passage

Inverse heavy enzyme isotope effects in methylthioadenosine nucleosidases

Phase Space Bottlenecks in Enzymatic Reactions

A molecular dynamics quantum Kramers study of proton transfer in solution

Modulating Enzyme Catalysis through Mutations Designed to Alter Rapid Protein Dynamics

Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration

Inverse enzyme isotope effects in human purine nucleoside phosphorylase with heavy asparagine labels

The Promoting Vibration in Human Heart Lactate Dehydrogenase Is a Preferred Vibrational Channel

Catalytic-site design for inverse heavy-enzyme isotope effects in human purine nucleoside phosphorylase

Mass Modulation of Protein Dynamics Associated with Barrier Crossing in Purine Nucleoside Phosphorylase

Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling

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