Research output per year
Research output per year
Research output
- 9 Article (Academic Journal)
Search results
-
2023
Free energy along drug-protein binding pathways interactively sampled in virtual reality
Deeks, H. M., Zinovjev, K., Barnoud, J., Mulholland, A. J., Van der Kamp, M. W. & Glowacki, D. R., 4 Oct 2023, In: Scientific Reports. 13, 1, 9 p., 16665 (2023).Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access6 Citations (Scopus) -
2021
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding
Chan, H. T. H., Moesser, M. A., Walters, R. K., Malla, T. R., Twidale, R. M., John, T., Deeks, H. M., Johnston-Wood, T., Mikhailov, V., Sessions, R. B., Dawson, W., Salah, E., Lukacik, P., Strain-Damerell, C., Owen, C. D., Nakajima, T., Świderek, K., Lodola, A., Moliner, V. & Glowacki, D. R. & 8 others, , 27 Oct 2021, In: Chemical Science. 12, 41, p. 13686-13703 18 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile67 Citations (Scopus)132 Downloads (Pure) -
Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists
Shannon, R. J., Deeks, H. M., Burfoot, E., Clark, E., Jones, A. J., Mulholland, A. J. & Glowacki, D. R., 21 Oct 2021, In: The Journal of Chemical Physics. 155, 15, p. 154106 154106.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile13 Citations (Scopus)333 Downloads (Pure) -
2020
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking
Deeks, H. M., Walters, R. K., Hare, S. R., O’Connor, M. B., Mulholland, A. J. & Glowacki, D. R., 11 Mar 2020, In: PLoS ONE. 15, 3, 21 p., e0228461.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile31 Citations (Scopus)166 Downloads (Pure) -
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease
Walters, R. K., Glowacki, D. R., Mulholland, A. J., Deeks, H. M. & Barnoud, J., 11 Nov 2020, In: Journal of Chemical Information and Modeling. 60, 12, p. 5803-5814Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile37 Citations (Scopus)113 Downloads (Pure) -
2019
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
O'Connor, M. B., Bennie, S. J., Deeks, H. M., Jamieson-Binnie, A., Jones, A. J., Shannon, R. J., Walters, R., Mitchell, T. J., Mulholland, A. J. & Glowacki, D. R., 14 Jun 2019, In: Journal of Chemical Physics. 150, 22, 23 p., 220901.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile80 Citations (Scopus)328 Downloads (Pure) -
Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
Bennie, S., Deeks, H., Glowacki, D., O'Connor, M., Mulholland, A. & Ranaghan, K., 31 Jul 2019, (E-pub ahead of print) In: Journal of Chemical Education.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile109 Citations (Scopus)410 Downloads (Pure) -
2018
Sampling molecular conformations and dynamics in a multiuser virtual reality framework
O'Connor, M., Deeks, H., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Thomas, L. M. M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. & Glowacki, D., 29 Jun 2018, In: Science Advances. 4, 6, 10 p., eaat2731.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile101 Citations (Scopus)319 Downloads (Pure) -
Sampling molecular conformations and dynamics in a multi-user virtual reality framework
Connor, M. O., Deeks, H. M., Dawn, E., Metatla, O., Roudaut, A., Sutton, M., Glowacki, B. R., Sage, R., Tew, P., Wonnacott, M., Bates, P., Mulholland, A. J. & Glowacki, D. R., 9 Jan 2018, In: arXiv.Research output: Contribution to journal › Article (Academic Journal)
File287 Downloads (Pure)