Pratyush Tiwary
Title
Cited by
Cited by
Year
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
4342013
From metadynamics to dynamics
P Tiwary, M Parrinello
Physical review letters 111 (23), 230602, 2013
2732013
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
2722016
A time-independent free energy estimator for metadynamics
P Tiwary, M Parrinello
The Journal of Physical Chemistry B 119 (3), 736-742, 2015
2432015
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
2412015
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
1262014
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
1192016
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
1062017
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
992016
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
932018
Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
802019
How and when does an anticancer drug leave its binding site?
P Tiwary, J Mondal, BJ Berne
Science advances 3 (5), e1700014, 2017
622017
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
562015
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
372016
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
30*2018
Variationally optimized free-energy flooding for rate calculation
J McCarty, O Valsson, P Tiwary, M Parrinello
Physical review letters 115 (7), 070601, 2015
292015
How wet should be the reaction coordinate for ligand unbinding?
P Tiwary, BJ Berne
The Journal of Chemical Physics 145 (5), 054113, 2016
282016
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
282013
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
282011
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
282011
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