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6 results in Authors: Zhengdan Zhu

Theoretical and Computational Chemistry

Working Paper

Uni-pKa: An Accurate and Physically Consistent pKa Prediction through Protonation Ensemble Modeling

Weiliang Luo, Gengmo Zhou, Zhengdan Zhu, Guolin Ke, Zhewei Wei, Zhifeng Gao, Hang Zheng

Version 1 posted 28 August 2023

1,377

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Theoretical and Computational Chemistry

Working Paper

Computational study of the strong binding mechanism of SARS-CoV-2 spike and ACE2

Cheng Peng, Zhengdan Zhu, Yulong Shi, Xiaoyu Wang, Kaijie Mu, Yanqing Yang, Xinben Zhang, Zhijian Xu, weiliang zhu

Version 2 posted 30 June 2020

3,445

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Citations

Theoretical and Computational Chemistry

Working Paper

D3Similarity: A Ligand-Based Approach for Predicting Drug Targets and for Virtual Screening of Active Compounds Against COVID-19

Zhengdan Zhu, Xiaoyu Wang, Yanqing Yang, Xinben Zhang, Kaijie Mu, Yulong Shi, Cheng Peng, Zhijian Xu, weiliang zhu

Version 1 posted 10 March 2020

1,416

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Theoretical and Computational Chemistry

Working Paper

D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV

Yulong Shi, Xinben Zhang, Kaijie Mu, Cheng Peng, Zhengdan Zhu, Xiaoyu Wang, Yanqing Yang, Zhijian Xu, weiliang zhu

Version 1 posted 11 February 2020

1,443

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Physical Chemistry

Working Paper

SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun, Qiaole He, Xiao Li, Zhengdan Zhu

Version 2 posted 21 January 2020

774

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Theoretical and Computational Chemistry

Working Paper

Uni-Dock: A GPU-Accelerated Docking Program Enables Ultra-Large Virtual Screening

Yuejiang Yu, Chun Cai, Zhengdan Zhu, Hang Zheng

Version 1 posted 19 July 2022

2,681

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6 results in Zhengdan Zhu in Authors: Zhengdan Zhu

Uni-pKa: An Accurate and Physically Consistent pKa Prediction through Protonation Ensemble Modeling

Computational study of the strong binding mechanism of SARS-CoV-2 spike and ACE2

D3Similarity: A Ligand-Based Approach for Predicting Drug Targets and for Virtual Screening of Active Compounds Against COVID-19

D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV

SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

Uni-Dock: A GPU-Accelerated Docking Program Enables Ultra-Large Virtual Screening

6 results in Authors: Zhengdan Zhu