Search

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

545

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

368

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

498

Downloads

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

1,076

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Communication efficiency enhanced federated learning derived from quantum reinforcement learning for retrosynthesis

Junjie Hu, Xiangyu Li, Dan-Dan Liu, Shiyi Wang, Yingying Fang, Peng Wu, Guang Yang

Version 1 posted 06 February 2024

244

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

783

Downloads

Theoretical and Computational Chemistry

Working Paper

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

Junjie Hu, Peng Wu, Qi Li, Shiyi Wang, Xianglu Xiao, Zhangming Niu, Binju Wang, Guang Yang

Version 1 posted 08 February 2024

355

Downloads

Theoretical and Computational Chemistry

Working Paper

On the Entanglement of Chromophore and Solvent Orbitals

Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 08 October 2024

214

Downloads

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

241

Downloads

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

3,242

Downloads

Refine Search

17 results in junjie yang in Authors: junjie yang

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

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

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

Communication efficiency enhanced federated learning derived from quantum reinforcement learning for retrosynthesis

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

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

On the Entanglement of Chromophore and Solvent Orbitals

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

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

17 results in Authors: junjie yang