Search

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

Downloads

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

468

Downloads

Theoretical and Computational Chemistry

Working Paper

An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors

Jesús Lucia-Tamudo, Juan Jose Nogueira, Sergio Díaz-Tendero

Version 1 posted 22 September 2022

104

Downloads

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

1,009

Downloads

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

Downloads

Biological and Medicinal Chemistry

Review

Light-Induced Control of Voltage Gated Ion Channels

Vito F. Palmisano, Nuria Anguita-Ortiz, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 07 April 2022

463

Downloads

Theoretical and Computational Chemistry

Working Paper

Effect of Stacking Interactions on Charge Transfer States in Photoswitches Interacting with Ion Channels

Vito Federico Palmisano, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 14 October 2022

139

Downloads

Theoretical and Computational Chemistry

Working Paper

Intramolecular and Intermolecular Hole Delocalization Rules the Reducer Character of Isolated Nucleobases and Homogeneous Single-Stranded DNA

Jesús Lucia-Tamudo, Sergio Díaz-Tendero, Juan Jose Nogueira

Version 1 posted 24 February 2023

106

Downloads

Theoretical and Computational Chemistry

Working Paper

Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

P. Bernát Szabó, Francesc Sabanés Zariquiey, Juan José Nogueira

Version 1 posted 30 July 2021

252

Downloads

Theoretical and Computational Chemistry

Working Paper

Modelling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches

Jesús Lucia-Tamudo, Sergio Díaz-Tendero, Juan Jose Nogueira

Version 1 posted 29 March 2024

92

Downloads

Refine Search

15 results in Juan Jose Nogueira in Authors: Juan Jose Nogueira

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

The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer

An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors

MoBioTools: A Toolkit to Setup QM/MM Calculations

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

Light-Induced Control of Voltage Gated Ion Channels

Effect of Stacking Interactions on Charge Transfer States in Photoswitches Interacting with Ion Channels

Intramolecular and Intermolecular Hole Delocalization Rules the Reducer Character of Isolated Nucleobases and Homogeneous Single-Stranded DNA

Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

Modelling One-Electron Oxidation Potentials and Hole Delocalization in Double-Stranded DNA by Multilayer and Dynamic Approaches

15 results in Authors: Juan Jose Nogueira