R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries.
The web-based RESP ESP charge DataBase (R.E.DD.B., http://q4md-forcefieldtools.org/REDDB) is a free and new source of RESP and ESP atomic charge values and force field libraries for model systems and/or small molecules. R.E.DD.B. stores highly effective and reproducible charge values and molecular structures in the Tripos mol2 file format, information about the charge derivation procedure, scripts to integrate the charges and molecular topology in the most common molecular dynamics packages. Moreover, R.E.DD.B. allows users to freely store and distribute RESP or ESP charges and force field libraries to the scientific community, via a web interface. The first version of R.E.DD.B., released in January 2006, contains force field libraries for molecules as well as molecular fragments for standard residues and their analogs (amino acids, monosaccharides, nucleotides and ligands), hence covering a vast area of relevant biological applications.
Dupradeau
François-Yves
FY
Université de Picardie Jules Verne - Faculté de Pharmacie & UMR CNRS 6219, Université de Picardie Jules Verne, Amiens, France.
Cézard
Christine
C
Lelong
Rodolphe
R
Stanislawiak
Elodie
E
Pêcher
Julien
J
Delepine
Jean Charles
JC
Cieplak
Piotr
P
D019295:Computational Biology; D016208:Databases, Factual; D020407:Internet; D015394:Molecular Structure; D055672:Static Electricity; D014584:User-Computer Interface