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Structural > Refinement

BUSTER is a software system for crystallographic structure determination by Bayesian statistical methods.
Crystallography & NMR System (CNS) provides convient access to the most commonly used algorithms in macromolecular structure determination.
CRANK is a suite of programs for automated macromolecular structure solution. Crank is also designed to help teach novice users about the various programs used in crystallography.
HBexplore is a tool to identify and then analyze hydrogen bonds in biological macromolecules.
MIFit was originally developed by Duncan McRee as a replacement for his popular xfit program.
The PRODRG server will convert coordinates for small molecules in PDB format to the following topology formats: GROMOS, GROMACS, WHAT IF, REFMAC5, CNS, O, SHELX, HEX and MOL2. In addition, coordinates for hydrogen atoms are generated.
REFMAC is a macromolecular refinement program, which can carry out rigid body, TLS, restrained or unrestrained refinement against X-ray data.
The SHELX suite of programs for macromolecular structure determination includes modules for the determination of substructure structure factors (SHELXC), substructure solution (SHELXD), phase calculation, and density modification (SHELXE).
SOLVE: Automated crystallographic structure solution for MIR, SAD, and MAD; RESOLVE: Statistical density modification, local pattern matching, automated model-building, automated ligand-fitting, and prime-and-switch minimum bias phasing
TLS Motion Determination
TLS Motion Determination (TLSMD) analyzes a protein crystal structure for evidence of flexibility, e.g. local or inter-domain motions.
TNT is a general purpose refinement package used in the solution of macromolecular structures using X-ray crystallography.
X-PLOR's main focus is the three-dimensional structure determination of macromolecules using crystallographic diffraction or nuclear magnetic resonance (NMR) data.
vmd-xplor NMR Visualization
The vmd-xplor package is a combination of the X-PLOR structure determination program and VMD (Visual Molecular Dynamics).