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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

979

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1

Citations

Physical Chemistry

Working Paper

Experimental Realisation of Multi-Qubit Gates Using Electron Paramagnetic Resonance

Richard Winpenny, Edmund Little, Jacob Mrozek, Ciaran J Rogers, Junjie Liu, Alice Bowen, Eric McInnes, Arzhang Ardavan

Version 1 posted 19 May 2023

352

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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

495

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1

Citations

Physical Chemistry

Working Paper

Interplay of Direct and Indirect Charge Transfer Pathways in Donor-Bridge-Acceptor Systems

Junjie Liu, Dvira Segal

Version 1 posted 28 May 2019

567

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Materials Chemistry

Working Paper

A soft, adhesive self-healing naked-eye strain/stress visualization patch

Zhi Zhao, Junjie Liu, Mengfei Wu, Xuan Yao, Haibin Wang, Xuemei Liu, Zhibin He, Xiaoyan Song

Version 1 posted 31 July 2023

215

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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

281

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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

111

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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

610

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Materials Science

Working Paper

Laser-induced ultrafast spin injection in all-semiconductor magnetic CrI3/WSe2 heterobilayer

Yilv Guo, Yehui Zhang, Qinglong Liu, Zhaobo Zhou, Junjie He, Shijun Yuan, Thomas Heine, Jinlan Wang

Version 1 posted 09 January 2024

232

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9 results in Junjie Liu in Authors: Junjie Liu

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

Experimental Realisation of Multi-Qubit Gates Using Electron Paramagnetic Resonance

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

Interplay of Direct and Indirect Charge Transfer Pathways in Donor-Bridge-Acceptor Systems

A soft, adhesive self-healing naked-eye strain/stress visualization patch

Visualization of Electron Density Changes Along Chemical Reaction Pathways

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

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

Laser-induced ultrafast spin injection in all-semiconductor magnetic CrI3/WSe2 heterobilayer

9 results in Authors: Junjie Liu