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Author Details

Shuai Liu
XtalPi Inc.
2012
13
11
Christopher Churas (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
34086476A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.J Chem Inf Model2021
34514787Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery".J Chem Inf Model2021
34029468Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies.J Chem Theory Comput2021
31721260Optimal designs for pairwise calculation: An application to free energy perturbation in minimizing prediction variability.J Comput Chem2020
31257108Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.Structure2019
29204945D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.J Comput Aided Mol Des2018
26878198Using MD Simulations To Calculate How Solvents Modulate Solubility.J Chem Theory Comput2016
27696240D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.J Comput Aided Mol Des2016
25637996Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.J Chem Phys2015
25835054Is ring breaking feasible in relative binding free energy calculations?J Chem Inf Model2015
24595873Blind prediction of HIV integrase binding from the SAMPL4 challenge.J Comput Aided Mol Des2014
24072356Lead optimization mapper: automating free energy calculations for lead optimization.J Comput Aided Mol Des2013
22198475Alchemical prediction of hydration free energies for SAMPL.J Comput Aided Mol Des2012
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Collaborators

Stephen K Burley
The State University of New Jersey
Co-authored papers 3
Michael Chiu
University of California
Co-authored papers 3
Michael K Gilson
University of California
Co-authored papers 3
Victoria A Feher
University of California San Diego
Co-authored papers 3
Rommie E Amaro
University of California
Co-authored papers 3
Huanwang Yang
The State University of New Jersey
Co-authored papers 2
Chenghua Shao
The State University of New Jersey
Co-authored papers 2
Robert V Swift
University of California San Diego
Co-authored papers 1
Tai-Sung Lee
Co-authored papers 1
Christopher Churas (CM4AI)
University of California San Diego
Co-authored papers 1
Jeffrey R Wagner
Kaiser Permanente San Francisco Medical Center
Co-authored papers 1
Arthur J Olson
Co-authored papers 1
Bernd Kuhn
Co-authored papers 1
Heather A Carlson
University of Michigan ann arbor
Co-authored papers 1
Release 1.2