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6 results in Authors: Junjie Zou

Theoretical and Computational Chemistry

Working Paper

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

Junjie Zou, Jian Yin, Lei Fang, Mingjun Yang, Tianyuan Wang, Weikun Wu, Michael A. Bellucci, Peiyu Zhang

Version 4 posted 16 July 2020

3,214

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Biological and Medicinal Chemistry

Working Paper

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Zhixiong Lin, Junjie Zou, Chunwang Peng, Shuai Liu, Zhipeng Li, Xiao Wan, Dong Fang, Jian Yin, Gianpaolo Gobbo, Yongpan Chen, Jian Ma, Shuhao Wen, Peiyu Zhang, Mingjun Yang

Version 1 posted 16 October 2020

1,041

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Citations

Theoretical and Computational Chemistry

Working Paper

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan Mathiowetz, Benjamin Burke, Robert Kumpf, Brajesh Rai, Geoffrey Wood, Frank Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang

Version 3 posted 09 November 2023

1,166

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Biological and Medicinal Chemistry

Working Paper

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Junjie Zou, Zhipeng Li, Shuai Liu, Chunwang Peng, Dong Fang, Xiao Wan, Zhixiong Lin, Tai-Sung Lee, Daniel Raleigh, Mingjun Yang, Carlos Simmerling

Version 1 posted 04 March 2021

529

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Citations

Theoretical and Computational Chemistry

Working Paper

Does Machine Learning Learn the Physics for Pose Ranking of Fragment-Sized Ligands? A Comparison between Machine Learning and Physics-based Methods

xiao wan, Bai Xue, Michael Bellucci, Zhixiong Lin, Mingjun Yang, Junjie Zou

Version 1 posted 24 May 2024

164

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Theoretical and Computational Chemistry

Working Paper

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Junjie Zou, Chuan Tian, Carlos Simmerling

Version 1 posted 24 June 2019

1,093

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6 results in Junjie Zou in Authors: Junjie Zou

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Does Machine Learning Learn the Physics for Pose Ranking of Fragment-Sized Ligands? A Comparison between Machine Learning and Physics-based Methods

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

6 results in Authors: Junjie Zou