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Cardenas, Gustavo Adolfo gustavo.cardenas@uam.es

Química / Universidad Autónoma de Madrid

Publications

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

  • Pérez-Barcia, A
  • Cárdenas, G
  • Nogueira, JJ
  • Mandado, M

Journal Of Chemical Information And Modeling (p. 882-897) - 13/2/2023

10.1021/acs.jcim.2c01184

  • ISSN 15499596
  • iMarina

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

  • Cardenas, Gustavo
  • Lucia-Tamudo, Jesus
  • Mateo-delaFuente, Henar
  • Palmisano, Vito F
  • Anguita-Ortiz, Nuria
  • Ruano, Lorena
  • Perez-Barcia, Alvaro
  • Diaz-Tendero, Sergio
  • Mandado, Marcos
  • Nogueira, Juan J
... View more Collapse

Journal Of Computational Chemistry (p. 516-533) - 5/2/2023

10.1002/jcc.27018

  • ISSN 01928651
  • iMarina

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

  • Cárdenas, G
  • Ledentu, V
  • Huix-Rotllant, M
  • Olivucci, M
  • Ferré, N

Journal Of Physical Chemistry a (p. 9365-9380) - 25/10/2023

10.1021/acs.jpca.3c05413 View at source

  • ISSN 15205215

On the Permeation of Polychlorinated Dibenzodioxins and Dibenzofurans through Lipid Membranes: Classical MD and Hybrid QM/MM-EDA Analysis

  • Alvarado, R
  • Cárdenas, G
  • Nogueira, JJ
  • Ramos-Berdullas, N
  • Mandado, M

Membranes - 1/1/2023

10.3390/membranes13010028 View at source

  • ISSN 20770375

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

  • Lucia-Tamudo J, Cárdenas G, Anguita-Ortiz N, Díaz-Tendero S, Nogueira JJ

Journal Of Chemical Information And Modeling (p. 3365-3380) - 25/7/2022

10.1021/acs.jcim.2c00234

  • ISSN 15499596
  • iMarina

Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis

  • Cárdenas, G
  • Pérez-Barcia, A
  • Mandado, M
  • Nogueira, JJ

Physical Chemistry Chemical Physics (p. 20533-20540) - 28/9/2021

10.1039/d1cp03382d View at source

  • ISSN 14639076

The Permeation Mechanism of Cisplatin through a Dioleoylphosphocholine Bilayer**

  • Ruano, L
  • Cárdenas, G
  • Nogueira, JJ

Chemphyschem (p. 1251-1261) - 16/6/2021

10.1002/cphc.202100059 View at source

  • ISSN 14394235

A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase

  • Cárdenas, G
  • Marquetand, P
  • Mai, S
  • González, L

Catalysts - 1/4/2021

10.3390/catal11040493 View at source

  • ISSN 20734344

An algorithm to correct for the CASSCF active space in multiscale QM/MM calculations based on geometry ensembles

  • Cárdenas, G
  • Nogueira, JJ

International Journal Of Quantum Chemistry - 15/3/2021

10.1002/qua.26533 View at source

  • ISSN 1097461X

Deciphering the Chemical Basis of Fluorescence of a Selenium-Labeled Uracil Probe when Bound at the Bacterial Ribosomal A-Site

  • Cardenas, G
  • Menger, MFSJ
  • Ramos-Berdullas, N
  • Sánchez-Murcia, PA

Chemistry-A European Journal (p. 4927-4931) - 12/3/2021

10.1002/chem.202004818 View at source

  • ISSN 15213765

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Modeling the Interactions of Anticancer Compounds with DNA and Lipid Membranes

  • CARDENAS, GUSTAVO ADOLFO (Autor o Coautor)
  • Nogueira Pérez, Juan José (Director)

1/1/2022

  • iMarina

This researcher has no patents or software licenses.

Last data update: 11/29/24 1:20 AM