title: An alternative derivation of the equations of motion in torsion space for a branched linear chain.
abstract: Torsion space molecular dynamics may be more efficiently encoded if the global motions are separated from the internal motions. The equations of motion for single, non-cyclic chains are shown to be first order in the backbone angle parameters when the global frame of reference is ignored and second order otherwise. Adding a simple heuristic substitute for the global motions enables the encoding of dynamics for mixed constrained/unconstrained model systems.
authors.affiliation: Department of Biology, RPI, Troy, NY 12180, USA. bystrc@rpi.edu
authors.forename: C
authors.initials: C
authors.lastname: Bystroff
mesh_terms: D008958:Models, Molecular; D008962:Models, Theoretical; D009068:Movement; D010455:Peptides / Q000737:chemistry; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D010455:Peptides; D011506:Proteins