标题
Large-scale binding affinity calculations on commodity compute clouds
作者
关键词
-
出版物
Interface Focus
Volume 10, Issue 6, Pages 20190133
出版商
The Royal Society
发表日期
2020-10-16
DOI
10.1098/rsfs.2019.0133
参考文献
相关参考文献
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- (2020) Shunzhou Wan et al. Interface Focus
- Defining a new nomenclature for the structures of active and inactive kinases
- (2019) Vivek Modi et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Uncertainty Quantification in Alchemical Free Energy Methods
- (2018) Agastya P. Bhati et al. Journal of Chemical Theory and Computation
- Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation
- (2017) Shunzhou Wan et al. Journal of Chemical Information and Modeling
- Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study
- (2017) Shunzhou Wan et al. Journal of Chemical Theory and Computation
- Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration
- (2016) Agastya P. Bhati et al. Journal of Chemical Theory and Computation
- On the calculation of equilibrium thermodynamic properties from molecular dynamics
- (2016) Peter V. Coveney et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- FESetup: Automating Setup for Alchemical Free Energy Simulations
- (2015) Hannes H. Loeffler et al. Journal of Chemical Information and Modeling
- Rapid, Precise, and Reproducible Prediction of Peptide–MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment
- (2015) Shunzhou Wan et al. Journal of Chemical Theory and Computation
- Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
- (2015) Lingle Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- FEW: A workflow tool for free energy calculations of ligand binding
- (2013) Nadine Homeyer et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Flexible composition and execution of large scale applications on distributed e-infrastructures
- (2013) Stefan J. Zasada et al. Journal of Computational Science
- Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration
- (2010) Miguel Jorge et al. Journal of Chemical Theory and Computation
- Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases
- (2008) S. Kashif Sadiq et al. Journal of Chemical Information and Modeling
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