models, chemical

Multipolar representation of protein structure

linked profile(s): Phil
submitted by: jmath
Background That the structure determines the function of proteins is a central paradigm in biology. However, protein functions are more directly related to cooperative effects at the residue and multi-residue scales. As such, current representations based on atomic coordinates can be considered inadequate. Bridging the gap between atomic-level structure and overall protein-level functionality requires parameterizations of the protein structure (and other...
Authors: Apostol Gramada, Philip E Bourne