TY  - GEN
AU  - Sastre, Sebastian
AU  - Frau, Juan
AU  - Glossman-Mitnik, Daniel
PY  - 2017
DO  - 10.3390/molecules22030458
SN  - 1420-3049
UR  - http://hdl.handle.net/20.500.12105/20414
AB  - 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...
LA  - eng
PB  - Multidisciplinary Digital Publishing Institute (MDPI)
KW  - Diabetes
KW  - Alzheimer
KW  - Peptides
KW  - MEDT
KW  - Conceptual DFT
KW  - Peptides
KW  - Protons
KW  - Molecular Structure
KW  - Computational Biology
KW  - Hydrogen Bonding
KW  - Protein Conformation
TI  - Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)(n)-Lys-NH2 Peptides through Conceptual DFT Descriptors
TY  - research article
ER  -