Christopher J. Woods

发表

FESetup: Automating Setup for Alchemical Free Energy Simulations

Hannes H. Loeffler, Julien Michel, Christopher J. Woods, 2015, J. Chem. Inf. Model..

The Application of Distributed Computing to the Investigation of Protein Conformational Change

Jonathan W. Essex, Christopher J. Woods, Jeremy G. Frey, 2004 .

Multiscale modelling of biological systems

Christopher J. Woods, Adrian J. Mulholland, A. Mulholland, 2008 .

Application of distributed computing to computer simulations

Jonathan W. Essex, Andrew R. Leach, Christopher J. Woods, 2004 .

The configurational dependence of binding free energies: A Poisson–Boltzmann study of Neuraminidase inhibitors

Michael A. King, Jonathan W. Essex, Christopher J. Woods, 2001, J. Comput. Aided Mol. Des..

BioSimSpace: An interoperable Python framework for biomolecular simulation

Julien Michel, Christopher J. Woods, Adrian J. Mulholland, 2019, J. Open Source Softw..

Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site

Christopher J. Woods, Adrian J. Mulholland, Marc van der Kamp, 2019, Journal of Computer-Aided Molecular Design.

A massively multicore parallelization of the Kohn‐Sham energy gradients

Christopher J. Woods, Simon McIntosh-Smith, Frederick R. Manby, 2010, J. Comput. Chem..

The development of replica-exchange-based free-energy methods

Jonathan W. Essex, Christopher J. Woods, Michael A. King, 2003 .

Enhanced configurational sampling in binding free-energy calculations

Christopher J. Woods, Michael A. King, M. A. King, 2003 .

Combined quantum mechanics/molecular mechanics (QM/MM) simulations for protein-ligand complexes: free energies of binding of water molecules in influenza neuraminidase.

Christopher J. Woods, Adrian J Mulholland, Katherine E Shaw, 2015, The journal of physical chemistry. B.

Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity

Christopher J. Woods, Simon McIntosh-Smith, Adrian J. Mulholland, 2013, Scientific Reports.

QM and QM/MM Approaches to Evaluating Binding Affinities

Christopher J. Woods, A. Mulholland, K. E. Shaw, 2010 .

Elucidation of Nonadditive Effects in Protein-Ligand Binding Energies: Thrombin as a Case Study.

Julien Michel, Christopher J. Woods, Adrian J Mulholland, 2016, The journal of physical chemistry. B.

Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations

Christopher J. Woods, Adrian J. Mulholland, Katherine E. Shaw, 2010 .

A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energies.

Supot Hannongbua, Christopher J. Woods, Adrian J Mulholland, 2011, The Journal of chemical physics.

Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water.

Christopher J. Woods, J. Michel, A. Mulholland, 2014, Faraday discussions.

A Multiscale Simulation Approach to Modeling Drug-Protein Binding Kinetics.

Christopher J. Woods, F. Gervasio, G. Saladino, 2018, Journal of chemical theory and computation.

Fluoride-selective binding in a new deep cavity calix[4]pyrrole: experiment and theory.

Christopher J. Woods, Jonathan W Essex, Simon J Coles, 2002, Journal of the American Chemical Society.

Massively Multicore Parallelization of Kohn-Sham Theory.

Simon McIntosh-Smith, Christopher J. Woods, Frederick R Manby, 2008, Journal of chemical theory and computation.

Biomolecular simulation and modelling: status, progress and prospects

Christopher J. Woods, Adrian J Mulholland, Marc W van der Kamp, 2008, Journal of The Royal Society Interface.

A general mechanism for signal propagation in the nicotinic acetylcholine receptor family.

Christopher J. Woods, G. Ciccotti, R. Sessions, 2019, Journal of the American Chemical Society.

Long time scale GPU dynamics reveal the mechanism of drug resistance of the dual mutant I223R/H275Y neuraminidase from H1N1-2009 influenza virus.

Supot Hannongbua, Christopher J. Woods, Adrian J Mulholland, 2012, Biochemistry.

Applications and Advances of QM/MM Methods in Computational Enzymology

Christopher J. Woods, A. Mulholland, A. Lodola, 2008 .

What's Stopping Knowledge Synthesis? A Systematic Review of Recent Practices in Research on Smallholder Diversity

Christopher J. Woods, W. Browne, M. Eisler, 2021, Frontiers in Sustainable Food Systems.

Analysis and assay of oseltamivir-resistant mutants of influenza neuraminidase via direct observation of drug unbinding and rebinding in simulation.

Christopher J. Woods, Adrian J Mulholland, Simon McIntosh-Smith, 2013, Biochemistry.

Lennard-Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases.

Christopher J. Woods, Adrian J Mulholland, Katherine E Shaw, 2009, Journal of chemical theory and computation.

Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach

Christopher J. Woods, K. Ranaghan, A. Mulholland, 2021, Scientific Reports.

A "Stepping Stone" Approach for Obtaining Quantum Free Energies of Hydration.

Christopher J. Woods, T. Fox, C. Tautermann, 2015, The journal of physical chemistry. B.

FESetup: Automating Setup for Alchemical Free Energy Simulations

Hannes H. Loeffler, Christopher J. Woods, J. Michel, 2015, Journal of Chemical Information and Modeling.

An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.

Christopher J. Woods, Adrian J Mulholland, Frederick R Manby, 2008, The Journal of chemical physics.

Grid computing and biomolecular simulation

Kaihsu Tai, Muan Hong Ng, Steven J. Johnston, 2005, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Replica-Exchange-Based Free-Energy Methods

Christopher J. Woods, M. A. King, J. Essex, 2006 .