Ontology highlight
ABSTRACT:
SUBMITTER: Li J
PROVIDER: S-EPMC3206729 | biostudies-literature | 2011 Oct
REPOSITORIES: biostudies-literature
Li Jianing J Abel Robert R Zhu Kai K Cao Yixiang Y Zhao Suwen S Friesner Richard A RA
Proteins 20110822 10
A novel energy model (VSGB 2.0) for high resolution protein structure modeling is described, which features an optimized implicit solvent model as well as physics-based corrections for hydrogen bonding, π-π interactions, self-contact interactions, and hydrophobic interactions. Parameters of the VSGB 2.0 model were fit to a crystallographic database of 2239 single side chain and 100 11-13 residue loop predictions. Combined with an advanced method of sampling and a robust algorithm for protonation ...[more]