Prechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limiting

Determinants of Reactivity and Selectivity in Soluble Epoxide Hydrolase from Quantum Mechanics/Molecular Mechanics Modeling

(2012) Richard Lonsdale et al.   BIOCHEMISTRY

Unfavorable Electrostatic and Steric Interactions in DNA Polymerase β E295K Mutant Interfere with the Enzyme’s Pathway

(2012) Yunlang Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Taking Ockham's razor to enzyme dynamics and catalysis

(2012) David R. Glowacki et al.   Nature Chemistry

Realistic simulation of the activation of voltage-gated ion channels

(2012) A. Dryga et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How Conformational Dynamics of DNA Polymerase Select Correct Substrates: Experiments and Simulations

(2012) Serdal Kirmizialtin et al.   STRUCTURE

Enzyme dynamics and catalysis in the mechanism of DNA polymerase

(2012) Adrian J. Mulholland et al.   THEORETICAL CHEMISTRY ACCOUNTS

Perspective: pre-chemistry conformational changes in DNA polymerase mechanisms

(2012) Tamar Schlick et al.   THEORETICAL CHEMISTRY ACCOUNTS

Challenges and Advances in Validating Enzyme Design Proposals: The Case of Kemp Eliminase Catalysis

(2011) Maria P. Frushicheva et al.   BIOCHEMISTRY

The Role of Large-Scale Motions in Catalysis by Dihydrofolate Reductase

(2011) E. Joel Loveridge et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase

(2011) S. Mukherjee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome

(2011) A. J. Adamczyk et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions

(2011) A. J. Adamczyk et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Dynamics and dissipation in enzyme catalysis

(2011) N. Boekelheide et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Prechemistry versus preorganization in DNA replication fidelity

(2011) B. Ram Prasad et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

A Dynamic Knockout Reveals That Conformational Fluctuations Influence the Chemical Step of Enzyme Catalysis

(2011) G. Bhabha et al.   SCIENCE

The empirical valence bond model: theory and applications

(2011) Shina C. L. Kamerlin et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Protein dynamics and enzyme catalysis: Insights from simulations

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

Choreographing an enzyme's dance

(2010) Janice Villali et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

(2010) Shina Caroline Lynn Kamerlin et al.   FEBS LETTERS

Renormalizing SMD: The Renormalization Approach and Its Use in Long Time Simulations and Accelerated PMF Calculations of Macromolecules

(2010) Anatoly Dryga et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions

(2010) Frederik Claeyssens et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Role of conformation transitions in adenylate kinase

(2010) Martin Karplus   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reply to Karplus: Conformational dynamics have no role in the chemical step

(2010) Shina C. L. Kamerlin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Toward Accurate Screening in Computer-Aided Enzyme Design†

(2009) Maite Roca et al.   BIOCHEMISTRY

The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions

(2009) Shina C. L. Kamerlin et al.   FARADAY DISCUSSIONS

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

(2009) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Role of Induced Fit in Enzyme Specificity: A Molecular Forward/Reverse Switch

(2008) Kenneth A. Johnson   JOURNAL OF BIOLOGICAL CHEMISTRY

Quantum Mechanics/Molecular Mechanics Investigation of the Chemical Reaction in Dpo4 Reveals Water-Dependent Pathways and Requirements for Active Site Reorganization

(2008) Yanli Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Incorrect nucleotide insertion at the active site of a G:A mismatch catalyzed by DNA polymerase  

(2008) P. Lin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the relationship between folding and chemical landscapes in enzyme catalysis

(2008) M. Roca et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA