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List of works by David R Glowacki

Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

scientific article published on 25 March 2019

Application to large systems: general discussion

scientific article

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

scientific article published on 21 April 2017

Characterising the evaporation kinetics of water and semi-volatile organic compounds from viscous multicomponent organic aerosol particles

scientific article

ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

scientific article published on 20 July 2021

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

scientific article published on 12 November 2020

Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists

scientific article published in 2021

IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy

scientific article published on 20 November 2019

Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

scientific article published on 11 November 2020

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking ⬇️

scientific article published on 11 March 2020

Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework

scientific article published on 01 June 2019

Investigation of Atmospheric Chemical Mechanisms Using Experiments and Theory

doctoral thesis

Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices

scientific article published on 18 September 2019

Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding

scientific article published on 14 February 2018

New methods: general discussion.

scientific article published on 8 December 2016

Non-adiabatic reactions: general discussion

scientific article published on 8 December 2016

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model

scientific article published in July 2015

Protein dynamics and enzyme catalysis: the ghost in the machine?

scientific article published on June 2012

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

scientific article published on April 2017

Sampling molecular conformations and dynamics in a multiuser virtual reality framework.

scientific article

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

scientific article published on 08 January 2019

Taking Ockham's razor to enzyme dynamics and catalysis

scientific article

Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

scientific article published on 18 April 2019

Training atomic neural networks using fragment-based data generated in virtual reality

scientific article published on 01 October 2020

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

scientific article published on 24 September 2013

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