J. Javier Ruiz-Pernía

universidad de valencia

H指数:26

被引数:1,922

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Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water

质子化和镁离子塑造了水中磷酐水解过渡态的多样性

Nature Communications

IF15.7

2026-05-270

OAAI

Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes

适应性DFTB3排斥势在酶中的氢转移反应中达到DFT精度

Journal of Computational Chemistry

IF4.8

2025-07-140

PRE

Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory

多目标进化策略在QM/MM理论水平下研究酶催化反应中改进半经验哈密顿量

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-05-070

PRE

Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig l-Asparaginase Type 1 for Leukemia Drug Design

揭示豚鼠L-天冬酰胺酶1型的催化机制和构象动力学，以用于白血病药物设计

ACS CATALYSIS

IF13.1

2025-04-290

PRE

Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2025-03-280

PRE

Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism

RhoA蛋白介导的GTP水解的机制性研究：谷氨酰胺互变异构的催化影响

ACS CATALYSIS

IF13.1

2025-02-270

PRE

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2024-09-020

Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2024-05-041

PRE

Activation and friction in enzymatic loop opening and closing dynamics

NATURE COMMUNICATIONS

IF15.7

2024-03-202

OAAI

Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-02-278

OAAI

Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2023-11-032

OAAI

Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling

通过计算模型对快速PETase增强聚 (对苯二甲酸乙二醇酯) 降解的见解

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2023-08-1622

OAAI

Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.

通过混合QM/MM模拟洞察泛素特异性蛋白酶7 (USP7) 催化机制的结构和能量描述。

CHEMCATCHEM

IF3.9

2023-07-043

PRE

Unveiling the Mechanist i c Singulariti e s of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1

ACS CATALYSIS

IF13.1

2023-03-151

OAAI

The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms

CHEMICAL SCIENCE

IF7.4

2023-01-0115

OAAI

Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-05-1314

OAAI

Inhibition Mechanism of SARS‐CoV‐2 Main Protease with Ketone‐Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs**

Angewandte Chemie-International Edition

IF16.9

2021-11-030

OAAI

Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations (vol 701, 108807, 2021)

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

IF3

2021-08-010

PREAI

Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

IF3

2021-08-010

PREAI

Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

IF3

2021-04-013

PREAI

J. Javier Ruiz-Pernía

个人简介

教育背景

工作经历

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