Ontology highlight
ABSTRACT:
SUBMITTER: Purvine E
PROVIDER: S-EPMC5001885 | biostudies-literature | 2016 Aug
REPOSITORIES: biostudies-literature
Purvine Emilie E Monson Kyle K Jurrus Elizabeth E Star Keith K Baker Nathan A NA
The journal of physical chemistry. B 20160503 33
There are several applications in computational biophysics that require the optimization of discrete interacting states, for example, amino acid titration states, ligand oxidation states, or discrete rotamer angles. Such optimization can be very time-consuming as it scales exponentially in the number of sites to be optimized. In this paper, we describe a new polynomial time algorithm for optimization of discrete states in macromolecular systems. This algorithm was adapted from image processing a ...[more]