Pagination
Publications
Modeling the Energy Landscape of Side Reactions in the Cytochrome bc1 Complex, , Frontiers in Chemistry, 9, 643796, (2021)
Inhibition Mechanism of Antimalarial Drugs Targeting the Cytochrome bc1 Complex, , Journal of Chemical Information and Modeling, 61, 1334-1345, (2021)
Frontiers in Multiscale Modeling of Photoreceptor Proteins, , Photochemistry and Photobiology, 97, 243-269, (2021)
Introducing Pep McConst — A user-friendly peptide modeler for biophysical applications, , Journal of Computational Chemistry, 42, 572-580, (2021)
Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex, , Journal of the American Chemical Society, 143, 715-723, (2021)
Multiscale modeling with MBN Explorer and MBN Studio, , in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 295-323, Instituto de Fusion Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Irradiation driven molecular dynamics with reactive CHARMM force field, , in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 325-3244, Instituto de Fusion Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)
Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, , Journal of Physical Chemistry C, 125, 13313-13323, (2021)