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Theoretical and Computational Chemistry

Working Paper

Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials

Christopher D Williams, Jas Kalayan, Neil A Burton, Richard A Bryce

Version 1 posted 16 February 2024

517

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Theoretical and Computational Chemistry

Working Paper

Analysis of protein-glycan recognition using absolute binding free energies

Richard Bryce, Irfan Alibay, Philip Biggin, Sondos Musleh

Version 1 posted 24 June 2024

206

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Theoretical and Computational Chemistry

Working Paper

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce

Version 1 posted 05 October 2017

449

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Catalysis

Working Paper

Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3-xP Nanocrystals

Bryce A. Tappan, Keying Chen, Haipeng Lu, Shaama Mallikarjun Sharada, Richard Brutchey

Version 1 posted 02 January 2020

652

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Nanoscience

Working Paper

Ligand-Mediated Phase Control in Colloidal AgInSe2 Nanocrystals

Bryce A. Tappan, Matthew Horton, Richard Brutchey

Version 1 posted 13 December 2019

593

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Theoretical and Computational Chemistry

Working Paper

Machine Learning of Atomic Forces from Quantum Mechanics: a Model Based on Pairwise Interatomic Forces

Ismaeel Ramzan, Linghan Kong, Richard Bryce, Neil Burton

Version 1 posted 20 April 2021

404

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Biological and Medicinal Chemistry

Working Paper

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

Irfan Alibay, Richard Bryce

Version 1 posted 01 July 2019

463

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Catalysis

Working Paper

Direct Deoxydehydration of Cyclic Trans-Diol Substrates: An Experimental and Computational Study of the Reaction Mechanism of vanadium(V)-Based Catalysis

Ebru Aksanoglu, Yee Hwee Lim, Richard Bryce

Version 1 posted 28 October 2020

376

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8 results in Richard A Bryce in Authors: Richard A Bryce

Stable and Accurate Atomistic Simulations of Flexible Molecules using Conformationally Generalisable Machine Learned Potentials

Analysis of protein-glycan recognition using absolute binding free energies

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Synthesis and Electrocatalytic HER Studies of Carbene-Ligated Cu3-xP Nanocrystals

Ligand-Mediated Phase Control in Colloidal AgInSe2 Nanocrystals

Machine Learning of Atomic Forces from Quantum Mechanics: a Model Based on Pairwise Interatomic Forces

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

Direct Deoxydehydration of Cyclic Trans-Diol Substrates: An Experimental and Computational Study of the Reaction Mechanism of vanadium(V)-Based Catalysis

8 results in Authors: Richard A Bryce