Pratyush Tiwary

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michele parrinelloDepartment of ChemistryAdresse e-mail validée de phys.chem.ethz.ch
Axel van de WalleProfessor of Engineering, Brown UniversityAdresse e-mail validée de brown.edu
Zachary SmithSchrödinger, IncAdresse e-mail validée de schrodinger.com
B. J. Berne or Bruce J Berne or Bruce...Higgins Professor of ChemistryAdresse e-mail validée de columbia.edu
Dedi WangGenentechAdresse e-mail validée de gene.com
Sun-Ting TsaiUniversity of MichiganAdresse e-mail validée de umich.edu
Omar ValssonUniversity of North TexasAdresse e-mail validée de unt.edu
Matteo SalvalaglioUniversity College London, Department of Chemical EngineeringAdresse e-mail validée de ucl.ac.uk
Vittorio LimongelliUSI Lugano (Switzerland)Adresse e-mail validée de usi.ch
Jagannath MondalAssociate Professor, Tata Institute of Fundamental Research, Hyderabad, IndiaAdresse e-mail validée de tifrh.res.in
Eric BeyerlePostdoctoral Associate, Department of Biology, Københavns UniversitetAdresse e-mail validée de bio.ku.dk
Markus A. SeeligerStony Brook UniversityAdresse e-mail validée de stonybrook.edu
Pavan RavindraColumbia UniversityAdresse e-mail validée de columbia.edu
Maria K. CameronProfessor of Mathematics, University of Maryland, College Park, MD USAAdresse e-mail validée de umd.edu
John D. WeeksProfessor, University of MarylandAdresse e-mail validée de umd.edu
Mrinal ShekharGroup Leader, CADD, Senior Computational Chemist 1Adresse e-mail validée de broadinstitute.org
John Schneekloth, Jr.National Cancer InstituteAdresse e-mail validée de mail.nih.gov
Dhananjai PandeySchool of Materials Science and Technology, Indian Insitute of TechnologyAdresse e-mail validée de itbhu.ac.in

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Pratyush Tiwary

Millard and Lee Alexander Professor in Chemical Physics, University of Maryland, College Park

Adresse e-mail validée de umd.edu - Page d'accueil

statistical mechanics rare events machine learning


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	1406	2013
Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019	812	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	647	2016
From metadynamics to dynamics P Tiwary, M Parrinello Physical review letters 111 (23), 230602, 2013	506	2013
A time-independent free energy estimator for metadynamics P Tiwary, M Parrinello The Journal of Physical Chemistry B 119 (3), 736-742, 2015	497	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	392	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	307	2018
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	265	2016
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	258	2020
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	245	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	223	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	217	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	172	2019
How and when does an anticancer drug leave its binding site? P Tiwary, J Mondal, BJ Berne Science advances 3 (5), e1700014, 2017	129	2017
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	94	2020
State predictive information bottleneck D Wang, P Tiwary The Journal of Chemical Physics 154 (13), 2021	92	2021
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	87	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	75	2018
Frequency adaptive metadynamics for the calculation of rare-event kinetics Y Wang, O Valsson, P Tiwary, M Parrinello, K Lindorff-Larsen The Journal of chemical physics 149 (7), 2018	71	2018
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	69	2023

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