Interactions, electronic and optical properties of nanographene-peptide complexes: a theoretical study.

ABSTRACT: We studied the interaction of planar phenylalanine (phe), tryptophan (try), tyrosine (tyr); amide asparagine (asn) and glutamine (gln); arginine (arg) side-chains, charged histidine (his-c) and charged lysine (lys-c) side-chains on a nanographene (g) surface by Density Functional theory (DFT) and Time Dependent Density Functional Theory (TDDFT). The occupied number of states by the system at each energy level and relative contribution of a particular atom/orbital has been studied by Density of States (DOS) and Partial Density of States (PDOS) respectively. Atom-in Molecules (AIM) analysis and non-covalent interaction (NCI) PLOT are used to study the interactions in these complexes. The absorption spectra and HOMO-LUMO (HL) gaps are quantitatively analysed to study the correlation between t

SUBMITTER: Srivastava R 

PROVIDER: S-EPMC9057264 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature