Ontology highlight
ABSTRACT:
SUBMITTER: Sastre S
PROVIDER: S-EPMC6155279 | biostudies-literature | 2017 Mar
REPOSITORIES: biostudies-literature
Sastre Sebastián S Frau Juan J Glossman-Mitnik Daniel D
Molecules (Basel, Switzerland) 20170313 3
Six density functionals (M11, M11L, MN12L, MN12SX, N12, and N12SX) in connection with the Def2TZVP basis set and the SMD solvation model (water as a solvent) have been assessed for the calculation of the molecular structure and properties of several peptides with the general formulaAc-Lys-(Ala)n-Lys-NH2,withn=0to5 [...]. ...[more]