Structural Biology Software Database
Application Index Record
| Category: Monte Carlo (MC) statistical mechanics simulations |
| MCPRO |
| Last Update: 02-22-2001 |
| Description: MCPRO is a program which performs Monte Carlo statistical mechanics simulations of peptides, proteins, and nucleic acids in solution; it was derived from BOSS, but makes extensive use of the concept of residues. It does not include conformational search, quantum mechanics, or normal mode calculations. The MC simulations can be performed in a periodic solvent box, in a solvent cluster, or in a dielectric continuum including the gas phase. Energy minimizations can also be performed with several optimizers including conjugate gradient. NMR constraints (NOE and torsion angle) can be added for NMR structure refinements via simulated annealing. Free energy changes can be computed via FEP calculations and have been used extensively for studying protein-ligand binding. Input files are provided for ca. 1000 common organic molecules and drugs. Output inlcudes molecular structures in PDB or mol format for easy display with standard graphics programs including XChemEdit. |
| Homepage: http://zarbi.chem.yale.edu/products/mcpro/index.shtml |
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