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Page 1
Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model.
Polymers (Basel). 2021 Sep 28;13(19):3311. doi: 10.3390/polym13193311.
Polymers (Basel). 2021.
PMID: 34641127
Free PMC article.
Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites.
Privat C, Granadino-Roldán JM, Bonet J, Santos Tomas M, Perez JJ, Rubio-Martinez J.
Privat C, et al.
Phys Chem Chem Phys. 2021 Feb 4;23(4):3123-3134. doi: 10.1039/d0cp05471b.
Phys Chem Chem Phys. 2021.
PMID: 33491698
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Molecular dynamics simulations of an α-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest β-sheet intermediate states of fibrillation.
Privat C, Madurga S, Mas F, Rubio-Martinez J.
Privat C, et al.
Phys Chem Chem Phys. 2022 Aug 10;24(31):18841-18853. doi: 10.1039/d2cp02042d.
Phys Chem Chem Phys. 2022.
PMID: 35912724
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On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides.
Privat C, Madurga S, Mas F, Rubio-Martínez J.
Privat C, et al.
Polymers (Basel). 2020 Dec 29;13(1):99. doi: 10.3390/polym13010099.
Polymers (Basel). 2020.
PMID: 33383731
Free PMC article.
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