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Physical Chemistry

Working Paper

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia

Version 1 posted 21 September 2022

190

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Theoretical and Computational Chemistry

Working Paper

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Gustavo Cardenas, Vincent Ledentu, Miquel Huix-Rotllant, Massimo Olivucci, Nicolas Ferré

Version 2 posted 06 October 2023

216

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Theoretical and Computational Chemistry

Working Paper

The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer

Lorena Ruano, Gustavo Cárdenas, Juan Jose Nogueira

Version 2 posted 19 February 2021

470

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Theoretical and Computational Chemistry

Working Paper

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Gustavo Cárdenas, Juan Jose Nogueira

Version 1 posted 04 September 2020

587

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Catalysis

Working Paper

Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst

Gustavo Cardenas, Ivan Trentin, Ludwig Schwiedrzik, David Hernández-Castillo, Grace A. Lowe, Julian Kund, Christine Kranz, Sarah Klingler, Robert Stach, Boris Mizaikoff, Philipp Marquetand, Juan J. Nogueira, Carsten Streb, Leticia González

Version 1 posted 18 June 2021

352

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Theoretical and Computational Chemistry

Working Paper

MoBioTools: A Toolkit to Setup QM/MM Calculations

Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira

Version 1 posted 11 May 2022

1,015

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

Vito F. Palmisano, Carlos Gómez-Rodellar, Hannah Pollak, Gustavo Cárdenas, Ben Corry, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 02 December 2020

427

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Theoretical and Computational Chemistry

Working Paper

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero, Juan J. Nogueira

Version 1 posted 12 January 2022

269

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Biological and Medicinal Chemistry

Working Paper

Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules

Cleidy Osorio-Mogollon, Gustavo E. Olivos-Ramirez, Kewin Otazu, Manuel E. Chenet-Zuta, Georcki Ropon-Palacios, Ihosvany Camps, Gabriel M. Jimenez-Avalo, Eduardo Apari-Cossio, Natalia E. Torres-Moreira, Reyna G. Cardenas-Cardenas

Version 1 posted 19 June 2020

763

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Theoretical and Computational Chemistry

Working Paper

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

Gustavo Cárdenas, Álvaro Pérez-Barcia, Marcos Mandado, Juan J. Nogueira

Version 3 posted 08 July 2021

516

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Refine Search

10 results in Gustavo Cardenas in Authors: Gustavo Cardenas

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer

An Algorithm to Correct for the CASSCF Active Space in Multiscale QM/MM Calculations Based on Geometry Ensembles

Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst

MoBioTools: A Toolkit to Setup QM/MM Calculations

Binding of Azobenzene and p-Diaminoazobenzene to the Human Voltage-Gated Sodium Channel NaV1.4

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

Attacking the SARS-CoV-2 Replication Machinery with the Pathogen Box’s Molecules

Characterization of Cisplatin/Membrane Interactions by QM/MM Energy Decomposition Analysis

10 results in Authors: Gustavo Cardenas