Can CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations?

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dc.creatorOliveira, Leonardo Bruno Assis
dc.creatorOliveira, Guilherme Colherinhas de
dc.date.accessioned2024-01-15T13:30:16Z
dc.date.available2024-01-15T13:30:16Z
dc.date.issued2020
dc.description.abstractHere we present calculations of electrical, energetic and magnetic properties of the amino acids arginine, aspartic acid, glutamic acid, histidine and lysine in water solution. The molecules have charged NH31+ and COO1− terminations. The objective is to verify if the atomic charges of the CHARMM36 force field accurately describe the interactions between these amino acids and water, using Molecular Dynamics simulations. For this, the molecules were polarized in solvent medium and we have obtained new atomic charges after the simulations. A comparison of the properties of interest was made using the two charge models and the results show that, in some situations, the updated charge model can better describe the interactions between the analyzed amino acids and the water molecules.
dc.identifier.citationOLIVEIRA, Leonardo Bruno Assis; COLHERINHAS, Guilherme. Can CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations? Journal of Molecular Liquids, Amsterdam, v. 317, e113919, 2020. DOI: 10.1016/j.molliq.2020.113919. Disponível em: https://www.sciencedirect.com/science/article/pii/S0167732220324879. Acesso em: 15 set. 2023.
dc.identifier.doi10.1016/j.molliq.2020.113919
dc.identifier.issn0167-7322
dc.identifier.issne- 1873-3166
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0167732220324879
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectMolecular dynamics
dc.subjectAmino acid
dc.subjectAtomic charges
dc.subjectGIAO-NMR-DFT
dc.titleCan CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations?
dc.typeArtigo

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