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G

Gonzalo A. Jaña

Universidad Andres Bello

H指数:9

被引数:293

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Structural analyses of Glycyrrhiza glabra C-glycosyltransferase: a molecular dynamics study to elucidate catalytically active complexes

甘草C-糖基转移酶的结构分析：一项旨在阐明催化活性复合物的分子动力学研究

ORGANIC & BIOMOLECULAR CHEMISTRY

IF2.7

2025-01-010

PRE

Insight into the Role of Active Site Protonation States and Water Molecules in the Catalytic Inhibition of DPP4 by Vildagliptin

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-02-092

PRE

Elucidation of the Reaction Mechanism of Cavia porcellus L-Asparaginase: A QM/MM Study

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-12-051

PRE

QM/MM Study of a VIM-1 Metallo-β-Lactamase Enzyme: The Catalytic Reaction Mechanism

IF13.1

2021-12-0913

PREAI

Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-04-146

PREAI

Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-12-166

PREAI

Unveiling the Dynamical and Structural Features That Determine the Orientation of the Acceptor Substrate in the Landomycin Glycosyltransferase LanGT2 and Its Variant with C-Glycosylation Activity

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-12-048

PREAI

Molecular modeling study on the differential microtubule-stabilizing effect in singly- and doubly-bonded complexes with peloruside A and paclitaxel

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

IF2.8

2019-04-237

PREAI

Modulation of glucan-enzyme interactions by domain V in GTF-SI from Streptococcus mutans

变形链球菌gtf-si中结构域V对葡聚糖-酶相互作用的调节

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

IF2.8

2018-11-188

PREAI

Modulation of lateral and longitudinal interdimeric interactions in microtubule models by Laulimalide and Peloruside A association: A molecular modeling approach on the mechanism of microtubule stabilizing agents

CHEMICAL BIOLOGY & DRUG DESIGN

IF3.3

2018-01-237

PREAI

Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy calculations and weak interactions analysis

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2017-06-0910

PREAI

New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical Approach

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2015-08-125

PREAI

How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2014-02-265

PRE

A QM/MM Study on the Reaction Pathway Leading to 2-Aceto-2-Hydroxybutyrate in the Catalytic Cycle of AHAS

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2014-01-066

PREAI

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2012-07-118

PREAI

Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP- intermediate

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

IF2.8

2010-03-1116

PREAI

Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2004-08-2724

PREAI