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Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez

Version 3 posted 17 December 2024

86

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Materials Chemistry

Working Paper

CO and CO2 Adsorption Mechanism in Fe(pz)[Pt(CN)4] Probed by Neutron Scattering and Density-Functional Theory Calculations

Ángel Fernández-Blanco, Lucía Piñeiro-López, Mónica Jiménez-Ruiz, José Antonio Real, José Sanchez Costa, Roberta Poloni, Alberto Rodriguez Velamazan

Version 1 posted 02 December 2022

167

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Analytical Chemistry

Working Paper

Click Chemistry-Driven Dual Nanosystem for miR-122 Detection with Single-Base Specificity from Tumour Cells

Agustín Robles-Remacho, Ismael Martos-Jamai, Mavys Tabraue-Chávez, Araceli Aguilar-González, Jose Antonio Laz-Ruiz, Victoria Cano-Cortés, Francisco Javier López-Delgado, Juan Jose Guardia-Monteagudo, Salvatore Pernagallo, Juan Jose Diaz-Mochon, Rosario Maria Sanchez-Martin

Version 1 posted 10 September 2024

124

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Materials Chemistry

Working Paper

Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory

Ernesto Blancas, Álvaro Lobato, Fernando Izquierdo Ruiz, Antonio M. Márquez, J. Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero de la Roza

Version 3 posted 09 October 2024

316

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Organic Chemistry

Working Paper

Symmetric 4,6-Dialkyl/arylamino-5-nitropyrimidines: Theoretical Explanation of Why Aminolysis of Alkoxy Groups Is Favoured over Chlorine Aminolysis in Nitro-Activated Pyrimidines.

Laura Cordoba Gomez, Alvaro Lorente-Macias, Maria Jose Pineda de las Infantas y Villatoro, Andres Garzon-Ruiz, Juan J. Diaz-Mochon

Version 2 posted 28 June 2023

268

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Biological and Medicinal Chemistry

Working Paper

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

Carlos A. Ramos-Guzmán, Jose Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 23 July 2021

874

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Physical Chemistry

Working Paper

Volasertib: Stable Complexes with Albumin and Encapsulation into Alginate/Montmorillonite Bionanocomposites

Jesús Fernández-Sainz, Diego Herrera-Ochoa, Pedro J. Pacheco-Liñán, Margarita Darder, José Albaladejo, Iván Bravo, Andrés Garzón Ruiz

Version 1 posted 08 February 2024

165

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Biological and Medicinal Chemistry

Working Paper

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

Milorad Andjelkovic, Kirill Zinovjev, Jose Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 18 December 2024

54

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Catalysis

Working Paper

Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

Valeria A. Risso, Adrian Romero-Rivera, Luis I. Gutierrez-Rus, Mariano Ortega-Muñoz, Francisco Santoyo-Gonzalez, José A. Gavira, Jose Manuel Sanchez Ruiz, Shina Caroline Lynn Kamerlin

Version 2 posted 06 April 2020

1,127

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Organic Chemistry

Working Paper

Catalytic Generation of ortho-Quinone Dimethides via Donor/Donor Rhodium Carbenes

Mingchun Gao, Jose Ruiz, Emily Jimenez, Anna Lo, Croix Laconsay, James Fettinger, Dean Tantillo, Jared Shaw

Version 1 posted 12 January 2023

275

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Refine Search

14 results in Jose Ruiz in Authors: Jose Ruiz

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

CO and CO2 Adsorption Mechanism in Fe(pz)[Pt(CN)4] Probed by Neutron Scattering and Density-Functional Theory Calculations

Click Chemistry-Driven Dual Nanosystem for miR-122 Detection with Single-Base Specificity from Tumour Cells

Thermodynamics of Solids Including Anharmonicity Through Quasiparticle Theory

Symmetric 4,6-Dialkyl/arylamino-5-nitropyrimidines: Theoretical Explanation of Why Aminolysis of Alkoxy Groups Is Favoured over Chlorine Aminolysis in Nitro-Activated Pyrimidines.

Binding and Reactivity of a Nitrile Oral Inhibitor of SARS-CoV-2 Main Protease Revealed by Computational Simulations

Volasertib: Stable Complexes with Albumin and Encapsulation into Alginate/Montmorillonite Bionanocomposites

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

Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

Catalytic Generation of ortho-Quinone Dimethides via Donor/Donor Rhodium Carbenes

14 results in Authors: Jose Ruiz