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

Protein science, 2023-07, Vol.32 (7), p.e4690-n/a

2023

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EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Journal of chemical information and modeling, 2022-02, Vol.62 (3), p.647-655

2022

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EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation

Journal of chemical information and modeling, 2023-09, Vol.63 (17), p.5650-5659

2023

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Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network

The journal of physical chemistry. B, 2023-05, Vol.127 (19), p.4254-4260

2023

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Data-driven enzyme engineering to identify function-enhancing enzymes

Protein engineering, design and selection, 2023-01, Vol.36

2023

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

Science (American Association for the Advancement of Science), 2018-07, Vol.361 (6400), p.381-387

2018

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Computational Strategies for Entropy Modeling in Chemical Processes

Chemistry, an Asian journal, 2023-05, Vol.18 (9), p.e202300117-n/a

2023

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

Chemical science (Cambridge), 2023-11, Vol.14 (43), p.1273-1282

2023

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

The journal of physical chemistry letters, 2021-11, Vol.12 (43), p.10713-10719

2021

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

Journal of the American Chemical Society, 2017-06, Vol.139 (23), p.7717-7720

2017

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Physiological Effects of Dietary Amino Acids on Gut Health and Functions of Swine

Frontiers in veterinary science, 2019-06, Vol.6, p.169-169

2019

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IntEnzyDB: an Integrated Structure–Kinetics Enzymology Database

Journal of chemical information and modeling, 2022-11, Vol.62 (22), p.5841-5848

2022

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Substrate Positioning Dynamics Involves a Non-Electrostatic Component to Mediate Catalysis

The journal of physical chemistry letters, 2023-12, Vol.14 (50), p.11480-11489

2023

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Molecular Dynamics-Derived Descriptor Informs the Impact of Mutation on the Catalytic Turnover Number in Lactonase Across Substrates

The journal of physical chemistry. B, 2022-04, Vol.126 (13), p.2486-2495

2022

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Influence of Water and Enzyme on the Post-Transition State Bifurcation of NgnD-Catalyzed Ambimodal [6+4]/[4+2] Cycloaddition

Journal of the American Chemical Society, 2021-12, Vol.143 (49), p.21003-21009

2021

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The effect of zero‐point energy in simulating organic reactions with post‐transition state bifurcation

Journal of physical organic chemistry, 2022-11, Vol.35 (11), p.n/a

2022

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Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene

Journal of the American Chemical Society, 2017-06, Vol.139 (24), p.8251-8258

2017

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

The journal of physical chemistry. B, 2021-09, Vol.125 (38), p.10682-10691

2021

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Relationships between Product Ratios in Ambimodal Pericyclic Reactions and Bond Lengths in Transition Structures

Journal of the American Chemical Society, 2018-02, Vol.140 (8), p.3061-3067

2018

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LassoHTP: A High-Throughput Computational Tool for Lasso Peptide Structure Construction and Modeling

Journal of chemical information and modeling, 2023-01, Vol.63 (2), p.522-530

2023

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Intramolecular Crossed [2+2] Photocycloaddition through Visible Light-Induced Energy Transfer

Journal of the American Chemical Society, 2017-07, Vol.139 (29), p.9807-9810

2017

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Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A

Journal of the American Chemical Society, 2016-03, Vol.138 (11), p.3631-3634

2016

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Self-Immolative Hydroxybenzylamine Linkers for Traceless Protein Modification

Journal of the American Chemical Society, 2022-04, Vol.144 (13), p.6050-6058

2022

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Five Hypotheses on the Origins of Temperature Dependence of 77Se NMR Shifts in Diselenides

Inorganic chemistry, 2024-07, Vol.63 (26), p.12063-12072

2024

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Antimicrobial Lasso Peptide Cloacaenodin Utilizes a Unique TonB-Dependent Transporter to Access Susceptible Bacteria

ACS chemical biology, 2024-04, Vol.19 (4), p.981-991

2024

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

EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

EnzyHTP Computational Directed Evolution with Adaptive Resource Allocation

Accelerated Entropic Path Sampling with a Bidirectional Generative Adversarial Network

Data-driven enzyme engineering to identify function-enhancing enzymes

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

Computational Strategies for Entropy Modeling in Chemical Processes

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

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

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

Physiological Effects of Dietary Amino Acids on Gut Health and Functions of Swine

IntEnzyDB: an Integrated Structure–Kinetics Enzymology Database

Substrate Positioning Dynamics Involves a Non-Electrostatic Component to Mediate Catalysis

Molecular Dynamics-Derived Descriptor Informs the Impact of Mutation on the Catalytic Turnover Number in Lactonase Across Substrates

Influence of Water and Enzyme on the Post-Transition State Bifurcation of NgnD-Catalyzed Ambimodal [6+4]/[4+2] Cycloaddition

The effect of zero‐point energy in simulating organic reactions with post‐transition state bifurcation

Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene

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

Relationships between Product Ratios in Ambimodal Pericyclic Reactions and Bond Lengths in Transition Structures

LassoHTP: A High-Throughput Computational Tool for Lasso Peptide Structure Construction and Modeling

Intramolecular Crossed [2+2] Photocycloaddition through Visible Light-Induced Energy Transfer

Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A

Self-Immolative Hydroxybenzylamine Linkers for Traceless Protein Modification

Five Hypotheses on the Origins of Temperature Dependence of 77Se NMR Shifts in Diselenides

Antimicrobial Lasso Peptide Cloacaenodin Utilizes a Unique TonB-Dependent Transporter to Access Susceptible Bacteria

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