Nucleic Acids Research · 2007 · 103 citations · 34 references
Natural SciencesBioinformaticsChemistryComputational ChemistryStructural BioinformaticsStructural BiologyForce FieldsIntermolecular ForcesMolecular DynamicsMolecular MechanicsMolecular ModelingProtein StructureAll-atom Force FieldsAmino AcidsBiomolecular Force FieldsForce Field ModelsMolecular Dynamics Force FieldsMolecular FragmentsMolecular Mechanics Force FieldsProtein Force Fields
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.
34
General atomic and molecular electronic structure system
Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations
Natural Sciences, Chemistry, Physics +17
Development and testing of a general amber force field
Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations