FastContact: a free energy scoring tool for protein–protein complex structures
| Autor: | P. Christoph Champ, Carlos J. Camacho |
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| Jazyk: | angličtina |
| Rok vydání: | 2007 |
| Předmět: |
Models
Molecular Protein-protein complex Protein Conformation Protein Data Bank (RCSB PDB) Biology Bioinformatics Protein–protein interaction 03 medical and health sciences symbols.namesake Protein structure Sequence Analysis Protein Protein Interaction Mapping Genetics Computer Simulation Amino Acids 030304 developmental biology FastContact 0303 health sciences Binding Sites Hydrogen bond 030302 biochemistry & molecular biology Computational Biology Proteins Hydrogen Bonding Articles Models Chemical Docking (molecular) symbols Thermodynamics van der Waals force Biological system Algorithms Software Protein Binding |
| Zdroj: | Nucleic Acids Research |
| ISSN: | 1362-4962 0305-1048 |
| Popis: | 'FastContact' is a server that estimates the direct electrostatic and desolvation interaction free energy between two proteins in units of kcal/mol. Users submit two proteins in PDB format, and the output is emailed back to the user in three files: one output file, and the two processed proteins. Besides the electrostatic and desolvation free energy, the server reports residue contact free energies that rapidly highlight the hotspots of the interaction and evaluates the van der Waals interaction using CHARMm. Response time is approximately 1 min. The server has been successfully tested and validated, scoring refined complex structures and blind sets of docking decoys, as well as proven useful predicting protein interactions. 'FastContact' offers unique capabilities from biophysical insights to scoring and identifying important contacts. |
| Databáze: | OpenAIRE |
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