Ontology highlight
ABSTRACT:
SUBMITTER: Jiang J
PROVIDER: S-EPMC2888931 | biostudies-literature | 2010 Jun
REPOSITORIES: biostudies-literature
Jiang Jun J Abramavicius Darius D Bulheller Benjamin M BM Hirst Jonathan D JD Mukamel Shaul S
The journal of physical chemistry. B 20100601 24
A generalized approach combining quantum mechanics (QM) and molecular mechanics (MM) calculations is developed to simulate the n --> pi* and pi --> pi* backbone transitions of proteins in aqueous solution. These transitions, which occur in the ultraviolet (UV) at 180-220 nm, provide a sensitive probe for secondary structures. The excitation Hamiltonian is constructed using high-level electronic structure calculations of N-methylacetamide (NMA). Its electrostatic fluctuations are modeled using a ...[more]