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Journal of Chemical Information and Modeling|February 5, 2026
Prediction of Charged Small Molecule Conformations in Solution Using a Balanced ML/MM PotentialChristopher D Williams, Neil A Burton, Richard A BryceChemical Science|August 16, 2024
Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentialsChristopher D Williams, Jas Kalayan, Neil A Burton, et al.Journal of Computational Chemistry|January 29, 2024
A neural network potential based on pairwise resolved atomic forces and energiesJas Kalayan, Ismaeel Ramzan, Christopher D Williams, et al.Journal of Chemical Theory and Computation|November 21, 2015
The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe(3+)-EDA Complex for TcO4(-) and SO4(2.)Christopher D Williams, Neil A Burton, Karl P Travis, et al.The Journal of Chemical Physics|March 25, 2006
Exploring reaction pathways with transition path and umbrella sampling: application to methyl maltosideRichard J Dimelow, Richard A Bryce, Andrew J Masters, et al.Physical Chemistry Chemical Physics : PCCP|June 3, 2010
The effects of perfluorination on carbohydrate-pi interactions: computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrinRajesh K Raju, Ian H Hillier, Neil A Burton, et al.Methods in Molecular Biology (Clifton, N.J.)|February 5, 2020
What Next for Quantum Mechanics in Structure-Based Drug Discovery?Richard A BryceFuture Medicinal Chemistry|May 11, 2011
Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energiesRichard A BryceJournal of Molecular Graphics & Modelling|September 8, 2005
Assessment of a mechanism for reactive inhibition of carboxypeptidase A with QM/MM methodsLily Phoon, Neil A BurtonChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 8, 2019
Uranyl-Bound Tetra-Dentate Non-Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional TheoryKrishnamoorthy Arumugam, Neil A BurtonPageof 18