On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

Autor: Cristian Privat, Francesc Mas, Sergio Madurga, Jaime Rubio-Martinez

Publikováno v: Polymers
Volume 13
Issue 1
Dipòsit Digital de la UB
Universidad de Barcelona
Polymers, Vol 13, Iss 99, p 99 (2021)

Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8e5fd75a227f0cb168b87a0c5de8605

On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides.

Autor: Privat C; Department of Material Science and Physical Chemistry & Research Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain., Madurga S; Department of Material Science and Physical Chemistry & Research Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain., Mas F; Department of Material Science and Physical Chemistry & Research Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain., Rubio-Martínez J; Department of Material Science and Physical Chemistry & Research Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain.

Publikováno v: Polymers [Polymers (Basel)] 2020 Dec 29; Vol. 13 (1). Date of Electronic Publication: 2020 Dec 29.