M. Williamson

发表

How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted?

Julio E. Peironcely, Daniel S. Murrell, R. Glen, 2013, J. Chem. Inf. Model..

Computational Free Energy Methods for Ascertaining Ligand Interaction with Metabolizing Enzymes

M. Williamson, 2014 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly

C. Hunter, P. B. Warren, M. Williamson, 2020, The journal of physical chemistry. B.

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Duncan Poole, Dong Xu, Andreas W. Götz, 2012, Journal of chemical theory and computation.

Functional group interaction profiles: a general treatment of solvent effects on non-covalent interactions†

Mark D. Driver, C. Hunter, M. Williamson, 2020, Chemical science.

NMR measurements of ionic mobility in model polymer electrolyte solutions

I. Ward, G. Davies, M. Williamson, 1998 .

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Dynamic microscopy of nanoscale cluster growth at the solid–liquid interface

F. Ross, P. Vereecken, R. Hull, 2003, Nature materials.

FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes

Robert C. Glen, Avid M. Afzal, Mark J. Williamson, 2013, J. Chem. Inf. Model..

Recent developments in the PySCF program package.

Timothy C. Berkelbach, George H. Booth, N. S. Blunt, 2020, The Journal of chemical physics.

Modes of action of the archaeal Mre11/Rad50 DNA-repair complex revealed by fast-scan atomic force microscopy

N. Robinson, R. Henderson, I. Mela, 2020, Proceedings of the National Academy of Sciences.

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Andreas Bender, Robert C. Glen, Mark J. Williamson, 2012, J. Chem. Inf. Model..

Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers

Robert C. Glen, Hamse Y. Mussa, Mark J. Williamson, 2014, Journal of Cheminformatics.

CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software

Ross C. Walker, Michael F. Crowley, Mark J. Williamson, 2009 .

Developing improved MD and QMMM codes for modeling enzymes essential to biomass liquid fuel production

C. Brooks, E. Knoll, M. Crowley, 2011 .

Evolution of nanoscale texture in ultrathin TiN films

S. Kodambaka, I. Petrov, R. Hull, 2001 .

Microtextural Characterization and Orientational Mapping of Polycrystalline Thin Films Using TEM Dark Field Imaging Through an Annular Objective Aperture

S. Kodambaka, M. Williamson, D. Dunn, 1999, Microscopy and Microanalysis.

Molecular mechanism of a specific capsid binder resistance caused by mutations outside the binding pocket.

R. Glen, V. Makarov, O. Riabova, 2015, Antiviral research.

Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units

Dong Xu, Ross C. Walker, Mark J. Williamson, 2010 .

NMR measurements of self diffusion in polymer gel electrolytes

I. Ward, M. Williamson, H.V.St.A. Hubbard, 1999 .

Nuclear magnetic resonance relaxation measurements in electrolyte solutions containing LiCF3SO3

I. Ward, M. Williamson, J. Southall, 1998 .

SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications

Christopher A. Hunter, Mark J. Williamson, Nicola De Mitri, 2021, J. Chem. Inf. Model..

Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis

Robert C. Glen, Mark J. Williamson, Jonathan D. Tyzack, 2013, J. Chem. Inf. Model..