David R Glowacki (D R Glowacki, David Glowacki)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 21

Top Topics

Respiratory Syndrome Coronavirus

Electron Transfer

Molecular Dynamics

Top Venues

Chemical science

The journal of physical chemistry. A

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Lars A Bratholm, Will Gerrard, Brandon Anderson, Shaojie Bai, Sunghwan Choi, Lam Dang, Pavel Hanchar, Addison Howard, Sanghoon Kim, Zico Kolter, Risi Kondor, Mordechai Kornbluth, Youhan Lee, Youngsoo Lee, Jonathan P Mailoa, Thanh Tu Nguyen, Milos Popovic, Goran Rakocevic, Walter Reade, Wonho Song, Luka Stojanovic, Erik H Thiede, Nebojsa Tijanic, Andres Torrubia, Devin Willmott, Craig P Butts, David R Glowacki
A community-powered search of machine learning strategy space to find NMR property prediction models. PloS one 16 (7) (2021)
Robin J Shannon, Helen M Deeks, Eleanor Burfoot, Edward Clark, Alex J Jones, Adrian J Mulholland, David R Glowacki
Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists. The Journal of chemical physics 155 (15) (2021)
Robin J Shannon, Emilio Martínez-Núñez, Dmitrii V Shalashilin, David R Glowacki
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations. Journal of chemical theory and computation 17 (8) (2021)
H T Henry Chan, Marc A Moesser, Rebecca K Walters, Tika R Malla, Rebecca M Twidale, Tobias John, Helen M Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R Glowacki, James Spencer, Martin Austin Walsh, Christopher J Schofield, Luigi Genovese, Deborah K Shoemark, Adrian J Mulholland, Fernanda Duarte, Garrett M Morris
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding. Chemical science 12 (41) (2021)
Darya Shchepanovska, Robin J Shannon, Basile F E Curchod, David R Glowacki
Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation. The journal of physical chemistry. A 125 (16) (2021)
Helen M Deeks, Rebecca K Walters, Jonathan Barnoud, David R Glowacki, Adrian J Mulholland
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease. Journal of chemical information and modeling 60 (12) (2020)
Jordi Juárez-Jiménez, Philip Tew, Michael O Connor, Salomé Llabrés, Rebecca Sage, David R Glowacki, Julien Michel
Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes. Journal of chemical information and modeling 60 (12) (2020)
Silvia Amabilino, Lars A Bratholm, Simon J Bennie, Michael B O'Connor, David R Glowacki
Training atomic neural networks using fragment-based data generated in virtual reality. The Journal of chemical physics 153 (15) (2020)
Young-Chul Song, Stephen Ingram, Robert E Arbon, David O Topping, David R Glowacki, Jonathon P Reid
Transient cavity dynamics and divergence from the Stokes-Einstein equation in organic aerosol. Chemical science 11 (11) (2020)
Helen M Deeks, Rebecca K Walters, Stephanie R Hare, Michael B O'Connor, Adrian J Mulholland, David R Glowacki
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking. PloS one 15 (3) (2020)
Robin J Shannon, B Hornung, David P Tew, David R Glowacki
Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field. The journal of physical chemistry. A 123 (13) (2019)
Stephanie R Hare, Lars A Bratholm, David R Glowacki, Barry K Carpenter
Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices. Chemical science 10 (43) (2019)
Pavel Pokhilko, Robin Shannon, David R Glowacki, Hai Wang, Anna I Krylov
Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P). The journal of physical chemistry. A 123 (2) (2019)
Silvia Amabilino, Lars A Bratholm, Simon J Bennie, Alain Claude Vaucher, Markus Reiher, David R Glowacki
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality. The journal of physical chemistry. A 123 (20) (2019)
Michael B O'Connor, Simon J Bennie, Helen M Deeks, Alexander Jamieson-Binnie, Alex J Jones, Robin J Shannon, Rebecca Walters, Thomas J Mitchell, Adrian J Mulholland, David R Glowacki
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework. The Journal of chemical physics 150 (22) (2019)
Will Gerrard, Lars A Bratholm, Martin J Packer, Adrian J Mulholland, David R Glowacki, Craig P Butts
IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy. Chemical science 11 (2) (2019)
Stephen Ingram, Chen Cai, Young-Chul Song, David R Glowacki, David O Topping, Simon O'Meara, Jonathon P Reid
Characterising the evaporation kinetics of water and semi-volatile organic compounds from viscous multicomponent organic aerosol particles. Physical chemistry chemical physics : PCCP 19 (47) (2018)
Xinglong Zhang, Simon J Bennie, Marc W van der Kamp, David R Glowacki, Frederick R Manby, Adrian J Mulholland
Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding. Royal Society open science 5 (2) (2018)
Michael B O'Connor, Helen M Deeks, Edward Dawn, Oussama Metatla, Anne Roudaut, Matthew Sutton, Lisa May Thomas, Becca Rose Glowacki, Rebecca Sage, Philip Tew, Mark Wonnacott, Phil Bates, Adrian J Mulholland, David R Glowacki
Sampling molecular conformations and dynamics in a multiuser virtual reality framework. Science advances 4 (6) (2018)
David R Glowacki, W J Rodgers, Robin Shannon, Struan H Robertson, Jeremy N Harvey
Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 375 (2092) (2017)