Search

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

Xiaoliang Pan, junjie yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao

Version 1 posted 09 June 2021

633

Downloads

1

Citations

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

977

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

470

Downloads

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

495

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

325

Downloads

1

Citations

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

3,127

Downloads

Theoretical and Computational Chemistry

Working Paper

On the alternating structure of cyclo[18]carbon

Jing-Xuan Zhang, Junjie Yang, Fu Kit Sheong

Version 1 posted 28 March 2022

177

Downloads

Theoretical and Computational Chemistry

Working Paper

Holistic Prediction of Nucleophilicity and Electrophilicity Based on a Machine Learning Approach

Yidi Liu, Qi Yang, Junjie Cheng, Long Zhang, Sanzhong Luo, Jin-Pei Cheng

Version 1 posted 12 January 2023

606

Downloads

Theoretical and Computational Chemistry

Working Paper

Visualization of Electron Density Changes Along Chemical Reaction Pathways

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao

Version 1 posted 10 May 2022

272

Downloads

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

884

Downloads

Refine Search

12 results in junjie yang in Authors: junjie yang

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

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

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

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

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

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

On the alternating structure of cyclo[18]carbon

Holistic Prediction of Nucleophilicity and Electrophilicity Based on a Machine Learning Approach

Visualization of Electron Density Changes Along Chemical Reaction Pathways

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

12 results in Authors: junjie yang