Taking Ockham's razor to enzyme dynamics and catalysis

How Does Pressure Affect Barrier Compression and Isotope Effects in an Enzymatic Hydrogen Tunneling Reaction?

(2011) Linus O. Johannissen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases

(2011) David R. Glowacki et al.   JOURNAL OF CHEMICAL PHYSICS

Structural biology: Breaking the protein rules

(2011) Tanguy Chouard   NATURE

Ultrafast energy flow in the wake of solution-phase bimolecular reactions

(2011) David R. Glowacki et al.   Nature Chemistry

Near-threshold H/D exchange in CD3CHO photodissociation

(2011) Brianna R. Heazlewood et al.   Nature Chemistry

Direct observation of the full transition from ballistic to diffusive Brownian motion in a liquid

(2011) Rongxin Huang et al.   Nature Physics

Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

(2011) D. G. Fleming et al.   SCIENCE

Vibrationally Quantum-State-Specific Reaction Dynamics of H Atom Abstraction by CN Radical in Solution

(2011) S. J. Greaves et al.   SCIENCE

Protein dynamics and enzyme catalysis: Insights from simulations

(2010) John D. McGeagh et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

From “fluctuation fit” to “conformational selection”: Evolution, rediscovery, and integration of a concept

(2010) Beáta G. Vértessy et al.   BIOESSAYS

From Induced Fit to Conformational Selection: A Continuum of Binding Mechanism Controlled by the Timescale of Conformational Transitions

(2010) Huan-Xiang Zhou   BIOPHYSICAL JOURNAL

Unimolecular Reactions of Peroxy Radicals in Atmospheric Chemistry and Combustion

(2010) David R. Glowacki et al.   CHEMPHYSCHEM

Enzyme dynamics point to stepwise conformational selection in catalysis

(2010) Buyong Ma et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths

(2010) Alessio Lodola et al.   Journal of Chemical Theory and Computation

Comment on “A stationary-wave model of enzyme catalysis” by Carlo Canepa

(2010) Richard Lonsdale et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

(2010) Natalia Kanaan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein Heat Capacity: An Anomaly that Maybe Never Was

(2010) Alan Cooper   Journal of Physical Chemistry Letters

Tunneling in enzymatic and nonenzymatic hydrogen transfer reactions

(2010) Donald G. Truhlar   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Model for the analysis of enzymatic proton-transfer reactions with an application to soybean lipoxygenase-1 and six mutants

(2010) Willem Siebrand et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Quantum catalysis? A comment on tunnelling contributions for catalysed and uncatalysed reactions

(2010) Ian H. Williams   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Alkene Hydroboration: Hot Intermediates That React While They Are Cooling

(2010) David R. Glowacki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent Effects on Catalysis byEscherichia coliDihydrofolate Reductase

(2010) E. Joel Loveridge et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protein folded states are kinetic hubs

(2010) G. R. Bowman et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initio transition state theory for polar reactions in solution

(2009) Jeremy N. Harvey   FARADAY DISCUSSIONS

Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics†

(2009) Upakarasamy Lourderaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Boxed Molecular Dynamics: A Simple and General Technique for Accelerating Rare Event Kinetics and Mapping Free Energy in Large Molecular Systems

(2009) David R. Glowacki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Compound I Reactivity Defines Alkene Oxidation Selectivity in Cytochrome P450cam

(2009) Richard Lonsdale et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Significance of Nonstatistical Dynamics in Organic Reaction Mechanisms: Time-Dependent Stereoselectivity in Cyclopentyne−Alkene Cycloadditions

(2009) David R. Glowacki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enzymatic transition states and dynamic motion in barrier crossing

(2009) Steven D Schwartz et al.   Nature Chemical Biology

A 21st century revisionist's view at a turning point in enzymology

(2009) Zachary D Nagel et al.   Nature Chemical Biology

Enzyme millisecond conformational dynamics do not catalyze the chemical step

(2009) A. V. Pisliakov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Protein Dynamism and Evolvability

(2009) N. Tokuriki et al.   SCIENCE

Biomolecular simulation and modelling: status, progress and prospects

(2008) M. W van der Kamp et al.   Journal of the Royal Society Interface

Vibrational excitation through tug-of-war inelastic collisions

(2008) Stuart J. Greaves et al.   NATURE

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE

Capture of hydroxymethylene and its fast disappearance through tunnelling

(2008) Peter R. Schreiner et al.   NATURE

Classical, quantum and statistical simulations of vibrationally excited HOSO2: IVR, dissociation, and implications for OH + SO2kinetics at high pressures

(2008) David R. Glowacki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism for alternating access in neurotransmitter transporters

(2008) L. R. Forrest et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA