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马

马树华 (Shuhua Ma)

University System of Maryland

H指数:15

被引数:1,309

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QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-06-151

PRE

Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-07-185

OA

Catalytic Mechanism of Human T-Cell Leukemia Virus Type 1 Protease Investigated by Combined QM/MM Molecular Dynamics Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-06-081

PRE

Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-12-238

OA

Tautomeric Equilibria of Cytosine and Isocytosine in Gas Phase and in Solution

BIOPHYSICAL JOURNAL

IF3.1

2017-02-010

OAAI

4-Carbonyl-2,6-dibenzylidenecyclohexanone derivatives as small molecule inhibitors of STAT3 signaling pathway

BIOORGANIC & MEDICINAL CHEMISTRY

IF3

2016-12-0112

PREAI

Novel 2-Carbonylbenzo[b]thiophene 1,1-Dioxide Derivatives as Potent Inhibitors of STAT3 Signaling Pathway

ACS MEDICINAL CHEMISTRY LETTERS

IF4

2015-07-2824

OA

Understanding the Catalytic Mechanism of Laminaripentaose Producing β-1,3-Glucanase

BIOPHYSICAL JOURNAL

IF3.1

2015-01-010

OAAI

Molecular Dynamics Simulations of the Proton Transfer Reaction Between the Catalytic Residues in HTLV-I Protease

BIOPHYSICAL JOURNAL

IF3.1

2014-01-010

OAAI

Structure-based design of rhodanine-based acylsulfonamide derivatives as antagonists of the anti-apoptotic Bcl-2 protein

基于罗丹宁的酰基磺酰胺衍生物作为抗凋亡Bcl-2蛋白拮抗剂的基于结构的设计

BIOORGANIC & MEDICINAL CHEMISTRY

IF3

2012-07-0129

PRE

Synthetic Efficiency in Enzyme Mechanisms Involving Carbocations: Aristolochene Synthase (vol 129, pg 13008, 2007)

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2009-06-170

OAAI

Molecular dynamics Simulations of the catalytic pathway of a cysteine protease: A combined QM/MM study of human cathepsin K

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2007-10-1390

OAAI

Synthetic efficiency in enzyme mechanisms involving carbocations: Aristolochene synthase

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2007-10-0550

OAAI

Anisotropic conductivity over in-plane and thickness directions in Nafion-117

JOURNAL OF THE ELECTROCHEMICAL SOCIETY

IF3.3

2006-01-0170

PREAI

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2005-09-3063

OA

A combined QM/MM approach to protein-ligand interactions:: Polarization effects of the HIV-1 protease on selected high affinity inhibitors

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2004-12-02113

PREAI