Molecular dynamics simulation using weak-coupling NOE distance restraining |
| |
Authors: | Alain P Nanzer Thomas Huber Andrew E Torda Wilfred F van Gunsteren |
| |
Institution: | (1) Department of Physical Chemistry, Swiss Federal Institute of Technology, CH-8092 Zürich, Switzerland;(2) Research School of Chemistry, Australian National University, 0200 Canberra, Australia |
| |
Abstract: | Summary Application of the weak-coupling scheme to restrain the configurations of a molecular system to a set of NOE distance restraints is investigated using two test systems: (i) a 15-atom chain molecule with one distance restraint; and (ii) a protein molecule with hundreds of NOE distance restraints. Atom-atom distance restraining by the weak-coupling technique is possible, but this method does not produce as good results as the penalty function method normally used to maintain NOE distance restraints.Abbreviations NOE
nuclear Overhauser effect
- MD
molecular dynamics
- PDB
protein data bank |
| |
Keywords: | Time-averaged distance restraints Weak coupling MD simulation |
本文献已被 SpringerLink 等数据库收录! |