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High‐throughput computational investigation of protein electrostatics and cavity for SAM‐dependent methyltransferases
High‐throughput computational investigation of protein electrostatics and cavity for SAM‐dependent methyltransferases
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High‐throughput computational investigation of protein electrostatics and cavity for SAM‐dependent methyltransferases

Jurich, Christopher ; Yang, Zhongyue J.

Protein science, 2023-07, Vol.32 (7), p.e4690-n/a [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling
EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling
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EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Shao, Qianzhen ; Jiang, Yaoyukun ; Yang, Zhongyue J

Journal of chemical information and modeling, 2022-02, Vol.62 (3), p.647-655 [Periódico revisado por pares]

United States: American Chemical Society

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EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation
EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation
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EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation

Shao, Qianzhen ; Jiang, Yaoyukun ; Yang, Zhongyue J.

Journal of chemical information and modeling, 2023-09, Vol.63 (17), p.5650-5659 [Periódico revisado por pares]

Washington: American Chemical Society

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4
Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network
Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network
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Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network

Shin, Wook ; Ran, Xinchun ; Yang, Zhongyue J.

The journal of physical chemistry. B, 2023-05, Vol.127 (19), p.4254-4260 [Periódico revisado por pares]

United States: American Chemical Society

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5
Data-driven enzyme engineering to identify function-enhancing enzymes
Data-driven enzyme engineering to identify function-enhancing enzymes
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Data-driven enzyme engineering to identify function-enhancing enzymes

Jiang, Yaoyukun ; Ran, Xinchun ; Yang, Zhongyue J

Protein engineering, design and selection, 2023-01, Vol.36 [Periódico revisado por pares]

England: Oxford University Press

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6
Computational Strategies for Entropy Modeling in Chemical Processes
Computational Strategies for Entropy Modeling in Chemical Processes
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Computational Strategies for Entropy Modeling in Chemical Processes

Shin, Wook ; Yang, Zhongyue J.

Chemistry, an Asian journal, 2023-05, Vol.18 (9), p.e202300117-n/a [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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7
Teaching an old carbocation new tricks: Intermolecular C-H insertion reactions of vinyl cations
Teaching an old carbocation new tricks: Intermolecular C-H insertion reactions of vinyl cations
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Teaching an old carbocation new tricks: Intermolecular C-H insertion reactions of vinyl cations

Popov, Stasik ; Shao, Brian ; Bagdasarian, Alex L ; Benton, Tyler R ; Zou, Luyi ; Yang, Zhongyue ; Houk, K N ; Nelson, Hosea M

Science (American Association for the Advancement of Science), 2018-07, Vol.361 (6400), p.381-387 [Periódico revisado por pares]

United States: The American Association for the Advancement of Science

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8
Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path
Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path
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Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

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

The journal of physical chemistry letters, 2021-11, Vol.12 (43), p.10713-10719 [Periódico revisado por pares]

American Chemical Society

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9
EnzyKR: a chirality-aware deep learning model for predicting the outcomes of the hydrolase-catalyzed kinetic resolution
EnzyKR: a chirality-aware deep learning model for predicting the outcomes of the hydrolase-catalyzed kinetic resolution
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EnzyKR: a chirality-aware deep learning model for predicting the outcomes of the hydrolase-catalyzed kinetic resolution

Ran, Xinchun ; Jiang, Yaoyukun ; Shao, Qianzhen ; Yang, Zhongyue J

Chemical science (Cambridge), 2023-11, Vol.14 (43), p.1273-1282 [Periódico revisado por pares]

England: Royal Society of Chemistry

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10
Chronology of CH···O Hydrogen Bonding from Molecular Dynamics Studies of the Phosphoric Acid-Catalyzed Allylboration of Benzaldehyde
Chronology of CH···O Hydrogen Bonding from Molecular Dynamics Studies of the Phosphoric Acid-Catalyzed Allylboration of Benzaldehyde
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Chronology of CH···O Hydrogen Bonding from Molecular Dynamics Studies of the Phosphoric Acid-Catalyzed Allylboration of Benzaldehyde

Grayson, Matthew N ; Yang, Zhongyue ; Houk, K. N

Journal of the American Chemical Society, 2017-06, Vol.139 (23), p.7717-7720 [Periódico revisado por pares]

United States: American Chemical Society

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