title: R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries.
abstract: 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.
authors.affiliation: Université de Picardie Jules Verne - Faculté de Pharmacie & UMR CNRS 6219, Université de Picardie Jules Verne, Amiens, France.
authors.forename: François-Yves
authors.initials: FY
authors.lastname: Dupradeau
authors.forename: Christine
authors.initials: C
authors.lastname: Cézard
authors.forename: Rodolphe
authors.initials: R
authors.lastname: Lelong
authors.forename: Elodie
authors.initials: E
authors.lastname: Stanislawiak
authors.forename: Julien
authors.initials: J
authors.lastname: Pêcher
authors.forename: Jean Charles
authors.initials: JC
authors.lastname: Delepine
authors.forename: Piotr
authors.initials: P
authors.lastname: Cieplak
mesh_terms: D019295:Computational Biology; D016208:Databases, Factual; D020407:Internet; D015394:Molecular Structure; D055672:Static Electricity; D014584:User-Computer Interface