A number of real-space torsion-angle refinement techniques for proteins, nucleic acids, ligands and solvent.
This paper describes the implementation of real-space torsion-angle refinement as a tool for model (re)building. The algorithmic details and parameterization for a number of different protocols are presented, as well as the handling of special conditions. Examples illustrating the use of the algorithms show that these tools provide a great advantage over traditional methods for building macromolecular structures. All these algorithms have been implemented in QUANTA (MSI), currently available as version QUANTA98.
Oldfield
T J
TJ
Department of Chemistry, University of York, Heslington, York YO10 5DD, England. tom@ysbl.york.ac.uk
D005583:Fourier Analysis; D008024:Ligands; D008958:Models, Molecular; D009010:Monte Carlo Method; D009696:Nucleic Acids / Q000737:chemistry*; D011506:Proteins / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*
D008024:Ligands; D009696:Nucleic Acids; D011506:Proteins; D012997:Solvents