ATP–Magnesium Coordination: Protein Structure-Based Force Field Evaluation and Corrections

Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated ATP-Mg2+through the SOMA string method

(2015) Davide Branduardi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QM/MM Investigation of ATP Hydrolysis in Aqueous Solution

(2015) Cui Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CHARMM Force-Fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca2+-ATPase

(2014) Yasuaki Komuro et al.   Journal of Chemical Theory and Computation

Dynamic architecture of a protein kinase

(2014) C. L. McClendon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Magnesium Ion–Water Coordination and Exchange in Biomolecular Simulations

(2012) Olof Allnér et al.   Journal of Chemical Theory and Computation

Quantum and Classical Dynamics Simulations of ATP Hydrolysis in Solution

(2012) Christopher B. Harrison et al.   Journal of Chemical Theory and Computation

Linear-scaling soft-core scheme for alchemical free energy calculations

(2011) Floris P. Buelens et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dynamics of Pyrophosphate Ion Release and Its Coupled Trigger Loop Motion from Closed to Open State in RNA Polymerase II

(2011) Lin-Tai Da et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Novel Allosteric Sites on Ras for Lead Generation

(2011) Barry J. Grant et al.   PLoS One

Metal ions in biological catalysis: from enzyme databases to general principles

(2008) Claudia Andreini et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS