Journal article
Docking of calcium ions in proteins with flexible side chains and deformable backbones
Abstract
A method of docking Ca2+ ions in proteins with flexible side chains and deformable backbones is proposed. The energy was calculated with the AMBER force field, implicit solvent, and solvent exposure-dependent and distance-dependent dielectric function. Starting structures were generated with Ca2+ coordinates and side-chain torsions sampled in 1000 Å3 cubes centered at the experimental Ca2+ positions. The energy was Monte Carlo-minimized. The …
Authors
Cheng RCK; Zhorov BS
Journal
European Biophysics Journal, Vol. 39, No. 5, pp. 825–838
Publisher
Springer Nature
Publication Date
April 2010
DOI
10.1007/s00249-009-0561-7
ISSN
0175-7571