| 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 | 298 | 2013 |
| From metadynamics to dynamics P Tiwary, M Parrinello Physical review letters 111 (23), 230602, 2013 | 225 | 2013 |
| Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint O Valsson, P Tiwary, M Parrinello Annual review of physical chemistry 67, 159-184, 2016 | 196 | 2016 |
| 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 | 192 | 2015 |
| A time-independent free energy estimator for metadynamics P Tiwary, M Parrinello The Journal of Physical Chemistry B 119 (3), 736-742, 2014 | 188 | 2014 |
| 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 | 99 | 2014 |
| 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 | 93 | 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 | 73 | 2016 |
| 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 | 69 | 2017 |
| Reweighted autoencoded variational Bayes for enhanced sampling (RAVE) JML Ribeiro, P Bravo, Y Wang, P Tiwary The Journal of chemical physics 149 (7), 072301, 2018 | 51 | 2018 |
| 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 | 49 | 2015 |
| How and when does an anticancer drug leave its binding site? P Tiwary, J Mondal, BJ Berne Science advances 3 (5), e1700014, 2017 | 35 | 2017 |
| New approach for investigating reaction dynamics and rates with ab initio calculations KL Fleming, P Tiwary, J Pfaendtner The Journal of Physical Chemistry A 120 (2), 299-305, 2016 | 30 | 2016 |
| Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales P Tiwary, A van de Walle Physical Review B 84 (10), 100301, 2011 | 28 | 2011 |
| Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances P Tiwary, A Van De Walle, N Grønbech-Jensen Physical Review B 80 (17), 174302, 2009 | 28 | 2009 |
| Variationally optimized free-energy flooding for rate calculation J McCarty, O Valsson, P Tiwary, M Parrinello Physical review letters 115 (7), 070601, 2015 | 26 | 2015 |
| Interatomic potentials for mixed oxide and advanced nuclear fuels P Tiwary, A van de Walle, B Jeon, N Grønbech-Jensen Physical Review B 83 (9), 094104, 2011 | 26 | 2011 |
| Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification P Tiwary, A van de Walle Physical Review B 87 (9), 094304, 2013 | 25 | 2013 |
| How wet should be the reaction coordinate for ligand unbinding? P Tiwary, BJ Berne The Journal of chemical physics 145 (5), 054113, 2016 | 21 | 2016 |
| Kinetics of ligand binding through advanced computational approaches: a review A Dickson, P Tiwary, H Vashisth Current topics in medicinal chemistry 17 (23), 2626-2641, 2017 | 19 | 2017 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
