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Rebecca K. Walters
Rebecca K. Walters
在 bristol.ac.uk 的电子邮件经过验证
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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
982019
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
692021
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
472020
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
402020
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
182022
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
82023
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
22022
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
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