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Theoretical and Computational Chemistry

Working Paper

The atomic density based tight-binding (aTB) model: A robust and accurate semi-empirical method parameterized for H-Ra; applied to structures, vibrational frequencies, noncovalent interactions, and excited states

Yingfeng Zhang, Jin Xiao, Shunyu Wang, Tong Zhu, John Z.H. Zhang

Version 2 posted 11 December 2024

195

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Physical Chemistry

Working Paper

Coaction of Electrostatic and Hydrophobic Interactions: Dynamic Constraints on Disordered TrkA Juxtamembrane Domain

Zichen Wang, Huaxun Fan, Xiao Hu, John Khamo, Jiajie Diao, Kai Zhang, Taras Pogorelov

Version 2 posted 30 September 2019

1,020

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Agriculture and Food Chemistry

Working Paper

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Jeffrey Sanders, Mayank Misra, Thomas JL Mustard, David J. Giesen, Teng Zhang, John Shelley, Mathew D. Halls

Version 3 posted 03 July 2020

587

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

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

Version 1 posted 27 February 2023

202

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 16 November 2020

661

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Theoretical and Computational Chemistry

Review

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

Version 1 posted 04 November 2022

727

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Materials Science

Working Paper

Temperature field evolution and thermal-mechanical interaction induced damage in drilling of thermoplastic CF/PEKK – A comparative study with thermoset CF/epoxy

Jia Ge, Ming Luo, Dinghua Zhang, Giuseppe Catalanotti, Brian G. Falzon, John McClelland, Colm Higgins, Yan Jin, Dan Sun

Version 1 posted 09 August 2022

317

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Identification of Mechanism of Action and Novel Compounds Targeting HsDHODH: Insights from Computational Analysis

Hengwei Bian, Yalong Cong, John Z.H. Zhang

Version 1 posted 08 March 2023

153

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Biological and Medicinal Chemistry

Working Paper

HSADab: A Comprehensive Database for Human Serum Albumin

Lei Zheng, Zhaoyi Zeng, Yao Zhao, Xiao Liu, Zhe Huai, Xudong Zhang, Zhaoxi Sun, John Z.H. Zhang

Version 1 posted 20 May 2024

242

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Transition State Searching Accelerated by Deep Learning Potential

Bowen Li, Jin Xiao, Ya Gao, John Zhang, Tong Zhu

Version 1 posted 31 July 2024

486

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Refine Search

43 results in John Zhang in Authors: John Zhang

The atomic density based tight-binding (aTB) model: A robust and accurate semi-empirical method parameterized for H-Ra; applied to structures, vibrational frequencies, noncovalent interactions, and excited states

Coaction of Electrostatic and Hydrophobic Interactions: Dynamic Constraints on Disordered TrkA Juxtamembrane Domain

Characterizing Moisture Uptake and Plasticization Effects of Water on Amorphous Amylose Starch Models Using Molecular Dynamics Methods

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Ab Initio Molecular Dynamics Simulation of Zinc metalloproteins with Enhanced Self-Organizing Incremental High Dimensional Neural Network

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Temperature field evolution and thermal-mechanical interaction induced damage in drilling of thermoplastic CF/PEKK – A comparative study with thermoset CF/epoxy

Identification of Mechanism of Action and Novel Compounds Targeting HsDHODH: Insights from Computational Analysis

HSADab: A Comprehensive Database for Human Serum Albumin

Transition State Searching Accelerated by Deep Learning Potential

43 results in Authors: John Zhang