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Biological and Medicinal Chemistry

Working Paper

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

Zhongyue Yang, Fang Liu, Adam H. Steeves, Heather Kulik

521

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Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

615

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Physical Chemistry

Working Paper

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

Zhi-Xin Qin, Matthew Tremblay, Xin Hong, Zhongyue Yang

183

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Catalysis

Working Paper

High-Throughput Computational Investigation of Protein Electrostatics and Cavity for SAM-Dependent Methyltransferases

Chris Jurich, Zhongyue Yang

103

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Theoretical and Computational Chemistry

Working Paper

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

Yaoyukun Jiang, Sebastian L. Stull, Qianzhen Shao, Zhongyue Yang

173

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Theoretical and Computational Chemistry

Working Paper

LassoHTP: a High-throughput Computational Tool for Lasso Peptide Structure Construction and Modeling

Reecan J. Juarez, Matthew Tremblay, Yaoyukun Jiang, Qianzhen Shao, A. James Link, Zhongyue Yang

284

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Catalysis

Working Paper

Rate-enhancing Single Amino Acid Mutation for Hydrolases: A Statistical Profiling

Bailu Yan, Xinchun Ran, Yaoyukun Jiang, Sarah K. Torrence, Li Yuan, Qianzhen Shao, Zhongyue Yang

203

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Theoretical and Computational Chemistry

Working Paper

Protein Dynamics and Substrate Protonation State Mediate the Catalytic Action of Trans-4-Hydroxy-L-Proline Dehydratase

Zhongyue Yang, Heather Kulik

231

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Catalysis

Working Paper

Nickel-Catalyzed Intermolecular Alkyne Hydrohydrazonation

Jian Wang, Junfeng Liu, Rajith Manan, Angel Ugrinov, Taehyun Kim, Yanxiong Pan, Zhongyu Yang, Pinjing Zhao

539

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Physical Chemistry

Working Paper

The Effect of Zero-Point Energy in Simulating Organic Reactions with Post-Transition State Bifurcation

Matthew Tremblay, Zhongyue John Yang

170

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Refine Search

18 results in Zhongyue Yang in Authors: Zhongyue Yang

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

High-Throughput Computational Investigation of Protein Electrostatics and Cavity for SAM-Dependent Methyltransferases

Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

LassoHTP: a High-throughput Computational Tool for Lasso Peptide Structure Construction and Modeling

Rate-enhancing Single Amino Acid Mutation for Hydrolases: A Statistical Profiling

Protein Dynamics and Substrate Protonation State Mediate the Catalytic Action of Trans-4-Hydroxy-L-Proline Dehydratase

Nickel-Catalyzed Intermolecular Alkyne Hydrohydrazonation

The Effect of Zero-Point Energy in Simulating Organic Reactions with Post-Transition State Bifurcation

18 results in Authors: Zhongyue Yang