Články s príkazom na verejný prístup - Pratyush TiwaryĎalšie informácie
Nedostupné nikde: 3
A time-independent free energy estimator for metadynamics
P Tiwary, M Parrinello
The Journal of Physical Chemistry B 119 (3), 736-742, 2015
Príkazy: European Commission
Path integral metadynamics
R Quhe, M Nava, P Tiwary, M Parrinello
Journal of chemical theory and computation 11 (4), 1383-1388, 2015
Príkazy: Swiss National Science Foundation, European Commission
de Broglie swapping metadynamics for quantum and classical sampling
M Nava, R Quhe, F Palazzesi, P Tiwary, M Parrinello
Journal of chemical theory and computation 11 (11), 5114-5119, 2015
Príkazy: European Commission
Dostupné niekde: 52
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
Príkazy: European Commission
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
Príkazy: US National Science Foundation, US National Institutes of Health
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
Príkazy: US National Institutes of Health
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
Príkazy: US National Institutes of Health
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
Príkazy: Swiss National Science Foundation, European Commission
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
Príkazy: US National Science Foundation, US National Institutes of Health
How and when does an anticancer drug leave its binding site?
P Tiwary, J Mondal, BJ Berne
Science advances 3 (5), e1700014, 2017
Príkazy: US National Science Foundation, US National Institutes of Health
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
Príkazy: US National Science Foundation
State predictive information bottleneck
D Wang, P Tiwary
The Journal of Chemical Physics 154 (13), 2021
Príkazy: US National Science Foundation, US Department of Energy
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
Príkazy: US National Institutes of Health
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
Príkazy: US National Science Foundation, US National Institutes of Health
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
Príkazy: European Commission
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
Príkazy: US National Science Foundation
Automatic mutual information noise omission (AMINO): generating order parameters for molecular systems
P Ravindra, Z Smith, P Tiwary
Molecular Systems Design & Engineering 5 (1), 339-348, 2020
Príkazy: US National Science Foundation
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
Príkazy: US National Science Foundation, US National Institutes of Health
Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations
M Salvalaglio, P Tiwary, GM Maggioni, M Mazzotti, M Parrinello
The Journal of chemical physics 145 (21), 2016
Príkazy: European Commission
Accelerating all-atom simulations and gaining mechanistic understanding of biophysical systems through state predictive information bottleneck
S Mehdi, D Wang, S Pant, P Tiwary
Journal of chemical theory and computation 18 (5), 3231-3238, 2022
Príkazy: US National Institutes of Health
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