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Duet of Acetate and Water at the Defects of Metal–Organic Frameworks

Nano letters, 2019-03, Vol.19 (3), p.1618-1624

2019

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Functional Water Molecules in Rhodopsin Activation

The journal of physical chemistry. B, 2014-09, Vol.118 (37), p.10863-10873

2014

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On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

Journal of physical chemistry. C, 2010-09, Vol.114 (34), p.14496-14502

2010

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Origin of ion selectivity at the air/water interface

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (6), p.4311-4318

2015

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Binding modes of prothrombin cleavage site sequences to the factor Xa catalytic triad: Insights from atomistic simulations

Computational and structural biotechnology journal, 2022-01, Vol.20, p.5401-5408

2022

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Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2

Frontiers in pharmacology, 2018-09, Vol.9, p.1065-1065

2018

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Modulation of iridium(iii) phosphorescence via photochromic ligands: a density functional theory study

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (41), p.1373-13736

2010

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Combined Effect of Glycine and Sea Salt on Aerosol Cloud Droplet Activation Predicted by Molecular Dynamics Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (41), p.10746-10752

2013

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Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study

The journal of physical chemistry letters, 2010-02, Vol.1 (4), p.769-773

2010

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Structural and functional characterization of the microtubule interacting and trafficking domains of two oomycete chitin synthases

The FEBS journal, 2016-08, Vol.283 (16), p.3072-3088

2016

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Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profile Approach

The journal of physical chemistry. B, 2010-05, Vol.114 (19), p.6561-6566

2010

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Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations

Tellus. Series B, Chemical and physical meteorology, 2013-01, Vol.65 (1), p.20476-13

2013

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Reductive Decomposition of Solvents and Additives toward Solid-Electrolyte Interphase Formation in Lithium-Ion Battery

Journal of physical chemistry. C, 2020-04, Vol.124 (17), p.9099-9108

2020

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The electronic properties of water molecules in water clusters and liquid water

Chemical physics letters, 2000-10, Vol.329 (3), p.283-288

2000

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A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis–Trans Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2293-2301

2011

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Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies

Journal of chemical information and modeling, 2021-05, Vol.61 (5), p.2418-2426

2021

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Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4

Journal of chemical information and modeling, 2022-12, Vol.62 (23), p.6172-6181

2022

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Correction to “Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4”

Journal of chemical information and modeling, 2023-04, Vol.63 (7), p.2263-2264

2023

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A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF–COOH

Chemical physics letters, 2008-04, Vol.455 (4), p.256-260

2008

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Conformational Enantiomerization and Estrogen Receptor α Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives

Journal of chemical information and modeling, 2011-02, Vol.51 (2), p.306-314

2011

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Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.5026-5035

2020

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A new relativistic Hartree–Fock calculation scheme and its application to the evaluation of fine-structure intervals for nd (n = 3–40) series of sodium

Journal of physics. B, Atomic, molecular, and optical physics, 2011-11, Vol.44 (22), p.225007-1-10

2011

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Mechanistic Insights into the Regio‐ and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1

Chemistry : a European journal, 2020-05, Vol.26 (28), p.6214-6223

2020

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Dynamics Playing a Key Role in the Covalent Binding of Inhibitors to Focal Adhesion Kinase

Journal of chemical information and modeling, 2024-08, Vol.64 (15), p.6053-6061

2024

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Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems

The journal of physical chemistry letters, 2023-02, Vol.14 (4), p.1103-1112

2023

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Duet of Acetate and Water at the Defects of Metal–Organic Frameworks

Functional Water Molecules in Rhodopsin Activation

On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces

Origin of ion selectivity at the air/water interface

Binding modes of prothrombin cleavage site sequences to the factor Xa catalytic triad: Insights from atomistic simulations

Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2

Modulation of iridium(iii) phosphorescence via photochromic ligands: a density functional theory study

Combined Effect of Glycine and Sea Salt on Aerosol Cloud Droplet Activation Predicted by Molecular Dynamics Simulations

Surface-Active cis-Pinonic Acid in Atmospheric Droplets: A Molecular Dynamics Study

Structural and functional characterization of the microtubule interacting and trafficking domains of two oomycete chitin synthases

Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profile Approach

Cloud droplet activation mechanisms of amino acid aerosol particles: insight from molecular dynamics simulations

Reductive Decomposition of Solvents and Additives toward Solid-Electrolyte Interphase Formation in Lithium-Ion Battery

The electronic properties of water molecules in water clusters and liquid water

A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis–Trans Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction

Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies

Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4

Correction to “Unraveling the Abnormal Molecular Mechanism of Suicide Inhibition of Cytochrome P450 3A4”

A supramolecular photoswitch constructed by intermolecular hydrogen bond between BTEPy and TTF–COOH

Conformational Enantiomerization and Estrogen Receptor α Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives

Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations

A new relativistic Hartree–Fock calculation scheme and its application to the evaluation of fine-structure intervals for nd (n = 3–40) series of sodium

Mechanistic Insights into the Regio‐ and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1

Dynamics Playing a Key Role in the Covalent Binding of Inhibitors to Focal Adhesion Kinase

Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems

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