Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework MB O’Connor, SJ Bennie, HM Deeks, A Jamieson-Binnie, AJ Jones, ... The Journal of chemical physics 150 (22), 2019 | 98 | 2019 |
Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 69 | 2021 |
Interactive molecular dynamics in virtual reality is an effective tool for flexible substrate and inhibitor docking to the SARS-CoV-2 main protease HM Deeks, RK Walters, J Barnoud, DR Glowacki, AJ Mulholland Journal of chemical information and modeling 60 (12), 5803-5814, 2020 | 47 | 2020 |
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking HM Deeks, RK Walters, SR Hare, MB O’Connor, AJ Mulholland, ... Plos one 15 (3), e0228461, 2020 | 40 | 2020 |
The emerging potential of interactive virtual reality in drug discovery RK Walters, EM Gale, J Barnoud, DR Glowacki, AJ Mulholland Expert Opinion on Drug Discovery 17 (7), 685-698, 2022 | 18 | 2022 |
Active site loop engineering abolishes water capture in hydroxylating sesquiterpene synthases PL Srivastava, ST Johns, R Walters, DJ Miller, MW Van der Kamp, ... ACS catalysis 13 (21), 14199-14204, 2023 | 8 | 2023 |
Interactivity: the missing link between virtual reality technology and drug discovery pipelines RK Walters, EM Gale, J Barnoud, DR Glowacki, AJ Mulholland arXiv preprint arXiv:2202.03953, 2022 | 2 | 2022 |
Interactive virtual reality holds great potential in drug discovery RK Walters, EM Gale, J Barnoud, DR Glowacki, AJ Mulholland Expert Opinion on Drug Discovery, 2022 | | 2022 |
Interactive molecular dynamics in virtual reality: applications for protein-ligand systems RK Walters University of Bristol, 2022 | | 2022 |