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Theoretical and Computational Chemistry

Working Paper

A QM/MM Study of Acylphosphatase Reveals the Nucleophilic-Attack and Ensuing Carbonyl-Assisted Catalytic Mechanisms

zheng zhao, Phil bourne, Hao Hu, Huanyu Chu

Version 1 posted 16 March 2020

581

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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

Physical Chemistry

Working Paper

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin Atsango, Zhe Ji, Thomas Markland, Steven Boxer

Version 1 posted 03 September 2021

928

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1

Citations

Physical Chemistry

Working Paper

Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case

Jacek Kozuch, Samuel Schneider, Chu Zheng, Zhe Ji, Richard T Bradshaw, Steven Boxer

Version 1 posted 22 January 2021

645

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Catalysis

Working Paper

Enhanced active-site electric field accelerates enzyme catalysis

Chu Zheng, Zhe Ji, Irimpan Mathews, Steven Boxer

Version 1 posted 27 January 2023

842

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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: I. Standard Procedure

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

Version 1 posted 11 July 2022

307

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1

Citations

Physical Chemistry

Working Paper

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer

Version 1 posted 04 May 2022

462

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Organic Chemistry

Working Paper

Formaldehyde-mediated Hydride Liberation of Alkylamines for Intermolecular Reactions in HFIP

Shaokun Cai, Hong Tang, Bo Li, Yingbo Shao, Danqi Zhang, Hanliang Zheng, Xin Chu, Gang He, Xiao-Song Xue, Gong Chen

Version 1 posted 03 October 2023

758

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Physical Chemistry

Working Paper

Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments

Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer

Version 1 posted 18 December 2024

42

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9 results in Chu Zheng in Authors: Chu Zheng

A QM/MM Study of Acylphosphatase Reveals the Nucleophilic-Attack and Ensuing Carbonyl-Assisted Catalytic Mechanisms

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

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case

Enhanced active-site electric field accelerates enzyme catalysis

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

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Formaldehyde-mediated Hydride Liberation of Alkylamines for Intermolecular Reactions in HFIP

Beyond the Vibrational Stark Effect: Unraveling the Large Redshifts of Alkyne C-H Bond in Solvation Environments

9 results in Authors: Chu Zheng