| Efficient stochastic generation of special quasirandom structures A van de Walle, P Tiwary, M de Jong, DL Olmsted, M Asta, A Dick, D Shin, ... Calphad 42, 13-18, 2013 | 1700 | 2013 |
| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 1011 | 2019 |
| Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint O Valsson, P Tiwary, M Parrinello Annual review of physical chemistry 67 (1), 159-184, 2016 | 708 | 2016 |
| From metadynamics to dynamics P Tiwary, M Parrinello Physical review letters 111 (23), 230602, 2013 | 557 | 2013 |
| A time-independent free energy estimator for metadynamics P Tiwary, M Parrinello The Journal of Physical Chemistry B 119 (3), 736-742, 2015 | 554 | 2015 |
| Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps P Tiwary, V Limongelli, M Salvalaglio, M Parrinello Proceedings of the National Academy of Sciences 112 (5), E386-E391, 2015 | 414 | 2015 |
| Reweighted autoencoded variational Bayes for enhanced sampling (RAVE) JML Ribeiro, P Bravo, Y Wang, P Tiwary The Journal of chemical physics 149 (7), 2018 | 356 | 2018 |
| Machine learning approaches for analyzing and enhancing molecular dynamics simulations Y Wang, JML Ribeiro, P Tiwary Current opinion in structural biology 61, 139-145, 2020 | 322 | 2020 |
| Spectral gap optimization of order parameters for sampling complex molecular systems P Tiwary, BJ Berne Proceedings of the National Academy of Sciences 113 (11), 2839-2844, 2016 | 285 | 2016 |
| Prediction of protein–ligand binding poses via a combination of induced fit docking and metadynamics simulations AJ Clark, P Tiwary, K Borrelli, S Feng, EB Miller, R Abel, RA Friesner, ... Journal of chemical theory and computation 12 (6), 2990-2998, 2016 | 270 | 2016 |
| Assessing the reliability of the dynamics reconstructed from metadynamics M Salvalaglio, P Tiwary, M Parrinello Journal of chemical theory and computation 10 (4), 1420-1425, 2014 | 244 | 2014 |
| Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations R Casasnovas, V Limongelli, P Tiwary, P Carloni, M Parrinello Journal of the American Chemical Society 139 (13), 4780-4788, 2017 | 233 | 2017 |
| Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics Y Wang, JML Ribeiro, P Tiwary Nature communications 10 (1), 3573, 2019 | 189 | 2019 |
| How and when does an anticancer drug leave its binding site? P Tiwary, J Mondal, BJ Berne Science advances 3 (5), e1700014, 2017 | 134 | 2017 |
| Enhanced sampling with machine learning S Mehdi, Z Smith, L Herron, Z Zou, P Tiwary Annual Review of Physical Chemistry 75 (2024), 347-370, 2024 | 124* | 2024 |
| Learning molecular dynamics with simple language model built upon long short-term memory neural network ST Tsai, EJ Kuo, P Tiwary Nature communications 11 (1), 5115, 2020 | 124 | 2020 |
| State predictive information bottleneck D Wang, P Tiwary The Journal of Chemical Physics 154 (13), 2021 | 117 | 2021 |
| Alphafold2-rave: From sequence to boltzmann ranking BP Vani, A Aranganathan, D Wang, P Tiwary Journal of chemical theory and computation 19 (14), 4351-4354, 2023 | 111 | 2023 |
| Role of water and steric constraints in the kinetics of cavity–ligand unbinding P Tiwary, J Mondal, JA Morrone, BJ Berne Proceedings of the National Academy of Sciences 112 (39), 12015-12019, 2015 | 88 | 2015 |
| Toward achieving efficient and accurate ligand-protein unbinding with deep learning and molecular dynamics through RAVE JM Lamim Ribeiro, P Tiwary Journal of chemical theory and computation 15 (1), 708-719, 2018 | 86 | 2018 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
