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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Autodock4

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5 results in Keywords: Autodock4

Theoretical and Computational Chemistry

A Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV2 Mpro

Son Tung Ngo, Nguyen Minh Tam, Pham Minh Quan, Trung Hai Nguyen

Version 2 posted 28 December 2020

636

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Theoretical and Computational Chemistry

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

239

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1

Citations

Biological and Medicinal Chemistry

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

175

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Biological and Medicinal Chemistry

Energetics Based Modeling of Hydroxychloroquine and Azithromycin Binding to the SARS-CoV-2 Spike (S)Protein - ACE2 Complex

Samarth Sandeep, Kirk McGregor

Version 2 posted 24 March 2020

3,518

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14

Citations

Theoretical and Computational Chemistry

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Jerome Eberhardt, Diogo Santos-Martins, Andreas Tillack, Stefano Forli

Version 1 posted 14 June 2021

8,280

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5

Citations