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I

Iñaki Tuñón

universitat de valencia

49H指数
288论文数
8.1K被引数
收录论文 121
发表时间
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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
errNature Communications
IF15.7
err2026-05-27
err0
errOAAI
errAdrián García-Martínez; Miguel de la Puente; Marion Cunin; Kirill Zinovjev; J. Javier Ruiz-Pernía; Damien Laage; Iñaki Tuñón
err分享
err收藏
Simulating enzyme catalysis with electrostatically embedded machine learning potentials静电嵌入机器学习势能模拟酶催化
errchem. sci.
IF0
err2026-03-11
err0
errOAAI
errValentin Gradisteanu †; Elliot W. Chan †; Lester Hedges; Meritxell Malagarriga; Rolf David; Miguel de la Puente; Damien Laage; Iñaki Tuñón; Marc W. van der Kamp; Kirill Zinovjev
err分享
err收藏
The Uncatalyzed Reduction of Flavin Mononucleotide (FMN) by Nicotinamide Adenine Dinucleotide (NADH): A Reference Reaction for Catalysis by NAD(P)H-Dependent Flavoenzymes黄素单核苷酸（FMN）被烟酰胺腺嘌呤二核苷酸（NADH）催化的还原反应：NAD（P）H依赖性黄素酶催化的参考反应
errACS Catalysis
IF13.1
err2025-08-06
err0
PREAI
errJames E. Longbotham; Manuel Delgado; Michael Yuen; Jordan Berreur; Stefan Görlich; Andreea Iorgu; Linus O. Johannissen; Derren J. Heyes; Nigel S. Scrutton; Vicent Moliner; Iñaki Tuñón; Sam Hay
err分享
err收藏
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
errJournal of Computational Chemistry
IF4.8
err2025-07-14
err0
PREAI
errJosé Luís Velázquez-Libera; Rodrigo Recabarren; David Adrian Saez; Carlos Castillo; J. Javier Ruiz-Pernía; Iñaki Tuñón; Esteban Vöhringer-Martinez
err分享
err收藏
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
errACS CATALYSIS
IF13.1
err2025-04-29
err0
PREAI
errAndjelkovic, M; Zinovjev, K; Ruiz-Pernía, JJ; Tunón, I
err分享
err收藏
Computational Estimation of Residence Time on Roniciclib and Its Derivatives against CDK2: Extending the Use of Classical and Enhanced Molecular Dynamics Simulations
errACS OMEGA
IF4.3
err2025-04-01
err0
errOAAI
errBravo-Moraga, Felipe; Bedoya, Mauricio; Zinovjev, Kirill; Tunon, Inaki; Alzate-Morales, Jans
err分享
err收藏
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-28
err0
PREAI
errGarcia-Meseguer, Rafael; Duboue-Dijon, Elise; Marti, Sergio; Ruiz-Pernia, J. Javier; Laage, Damien; Tunon, Inaki; Hynes, James T.
err分享
err收藏
Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine TautomerismRhoA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
errACS CATALYSIS
IF13.1
err2025-02-27
err0
PREAI
errPardos, J; García-Martínez, A; Ruiz-Pernía, JJ; Tuñón, I
err分享
err收藏
DNA Triplet Energies by Free Energy Perturbation Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-24
err0
PREAI
errGarcia-Messeguer, Rafael; Navarrete-Miguel, Miriam; Marti, Sergio; Tunon, Inaki; Roca-Sanjuan, Daniel
err分享
err收藏
Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations通过经典和 multiscale 分子动力学模拟理解硬脂酰辅酶A去饱和酶（SCD1）的底物结合和反应性
errACS CATALYSIS
IF13.1
err2025-01-16
err0
PREAI
errCivic, J; Tuñón, I; Harvey, JN
err分享
err收藏
Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2024-09-02
err0
errOAAI
errSchillings, Johanna; Ramos-Guzman, Carlos A.; Ruiz-Pernia, J. Javier; Tunon, Inaki
err分享
err收藏
emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-28
err7
errOAAI
errZinovjev, Kirill; Hedges, Lester; Montagud Andreu, Ruben; Woods, Christopher; Tunon, Inaki; van der Kamp, Marc W.
err分享
err收藏
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-05-13
err3
errOAAI
errDavid, Rolf; Tunon, Inaki; Laage, Damien
err分享
err收藏
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
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-05-04
err1
PREAI
errVelazquez-Libera, Jose Luis; Caballero, Julio; Alzate-Morales, Jans; Ruiz-Pernia, J. Javier; Tunon, Inaki
err分享
err收藏
Activation and friction in enzymatic loop opening and closing dynamics
errNATURE COMMUNICATIONS
IF15.7
err2024-03-20
err2
errOAAI
errZinovjev, Kirill; Guenon, Paul; Ramos-Guzman, Carlos A.; Ruiz-Pernia, J. Javier; Laage, Damien; Tunon, Inaki
err分享
err收藏
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-27
err8
errOAAI
errRuiz-Pernia, J. Javier; Swiderek, Katarzyna; Bertran, Joan; Moliner, Vicent; Tunon, Inaki
err分享
err收藏
Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-11-03
err2
errOAAI
errGarcia-Martinez, Adrian; Zinovjev, Kirill; Ruiz-Pernia, Jose Javier; Tunon, Inaki
err分享
err收藏
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
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-08-16
err22
errOAAI
errGarcia-Meseguer, Rafael; Orti, Enrique; Tunon, Inaki; Ruiz-Pernia, J. Javier; Arago, Juan
err分享
err收藏
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。
errCHEMCATCHEM
IF3.9
err2023-07-04
err3
PREAI
errVelazquez-Libera, Jose Luis; Caballero, Julio; Alzate-Morales, Jans; Ruiz-Pernia, J. Javier; Tunon, Inaki
err分享
err收藏
Unveiling the Mechanist i c Singulariti e s of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1
errACS CATALYSIS
IF13.1
err2023-03-15
err1
errOAAI
errRamos-Guzman, Carlos A. .; Ruiz-Pernia, J. Javier; Zinovjev, Kirill; Tunon, Inaki
err分享
err收藏

研究方向

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