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List of works by Christopher J Woods

A General Mechanism for Signal Propagation in the Nicotinic Acetylcholine Receptor Family

scientific article published on 16 December 2019

A massively multicore parallelization of the Kohn-Sham energy gradients

scientific article published on 01 July 2010

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

scientific article published in February 2011

A “Stepping Stone” Approach for Obtaining Quantum Free Energies of Hydration

scientific article published on 02 June 2015

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

scientific article published in January 2008

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

scientific article published on 30 October 2013

Applications and Advances of QM/MM Methods in Computational Enzymology

BioSimSpace: An interoperable Python framework for biomolecular simulation

scientific article published on 22 November 2019

Biomolecular simulation and modelling: status, progress and prospects

scientific article published on December 2008

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

scientific article

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

scholarly article by Katherine E. Shaw et al published 17 November 2009 in Journal of Physical Chemistry Letters

Computational assay of H7N9 influenza neuraminidase reveals R292K mutation reduces drug binding affinity

scientific article published on 20 December 2013

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

scientific article published in June 2016

Enhanced Configurational Sampling in Binding Free-Energy Calculations

FESetup: Automating Setup for Alchemical Free Energy Simulations

scientific article published on 6 November 2015

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

scientific article

Grid computing and biomolecular simulation.

scientific article published in August 2005

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

scientific article

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

scientific article published on 01 February 2009

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

scientific article

Massively Multicore Parallelization of Kohn−Sham Theory

article

MetaWards: A flexible metapopulation framework for modelling disease spread

scientific article published on 14 February 2022

Multicore Parallelization of Kohn-Sham Theory.

scientific article

Photophoretic separation of single-walled carbon nanotubes: a novel approach to selective chiral sorting

scientific article published on 01 March 2014

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

scientific article published on 27 May 2014

Synthetic self-assembling ADDomer platform for highly efficient vaccination by genetically encoded multiepitope display

scientific article published on 25 September 2019

The Development of Replica-Exchange-Based Free-Energy Methods

article

The configurational dependence of binding free energies: a Poisson-Boltzmann study of Neuraminidase inhibitors.

scientific article published in February 2001

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

scientific article published on 15 April 2019

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