دنبال کردن
Pratyush Tiwary
Pratyush Tiwary
Millard and Lee Alexander Professor in Chemical Physics, University of Maryland, College Park
ایمیل تأیید شده در umd.edu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
13512013
Promoting transparency and reproducibility in enhanced molecular simulations‏
Nature methods 16 (8), 670-673, 2019‏
7722019
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
6302016
From metadynamics to dynamics‏
P Tiwary, M Parrinello‏
Physical review letters 111 (23), 230602, 2013‏
4992013
A time-independent free energy estimator for metadynamics‏
P Tiwary, M Parrinello‏
The Journal of Physical Chemistry B 119 (3), 736-742, 2015‏
4802015
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
3852015
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE)‏
JML Ribeiro, P Bravo, Y Wang, P Tiwary‏
The Journal of chemical physics 149 (7), 2018‏
2972018
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
2582016
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
2442020
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
2352016
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
2182014
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
2162017
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
1622019
How and when does an anticancer drug leave its binding site?‏
P Tiwary, J Mondal, BJ Berne‏
Science advances 3 (5), e1700014, 2017‏
1272017
State predictive information bottleneck‏
D Wang, P Tiwary‏
The Journal of Chemical Physics 154 (13), 2021‏
882021
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
862020
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
862015
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
752018
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
702018
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
622016
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20