A central partition of molecular conformational space. I. Basic structures.
On the basis of empirical evidence from molecular dynamics simulations, molecular conformational space can be described by means of a partition of central conical regions (cells) characterized by the dominance relations between cartesian coordinates. This work presents a geometric and combinatorial description of the cell arrangement which is polar to a 3x(N-1)-dimensional polytope. Conformations can be precisely located within the face hierarchy of the polytope, whose 1-skeleton provides the framework for determining paths between selected conformations.
Gabarro-Arpa
Jacques
J
Ecole Normale Supérieure de Cachan, LBPA, C.N.R.S. UMR 8532, 61, Avenue du Président Wilson, 94235 Cedex, Cachan, France. jga@infobiogen.fr
D019427:HIV Integrase / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation
D019427:HIV Integrase