title: Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.
abstract: Self-consistent charge density functional tight-binding (SCC-DFTB) is a semiempirical method based on density functional theory and has in many cases been shown to provide relative energies and geometries comparable in accuracy to full DFT or ab initio MP2 calculations using large basis sets. This article shows an implementation of the SCC-DFTB method as part of the new QM/MM support in the AMBER 9 molecular dynamics program suite. Details of the implementation and examples of applications are shown.
authors.affiliation: Department of Chemistry and Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, Florida 32611-8435, USA.
authors.forename: Gustavo
authors.initials: G
authors.lastname: de M Seabra
authors.forename: Ross C
authors.initials: RC
authors.lastname: Walker
authors.forename: Marcus
authors.initials: M
authors.lastname: Elstner
authors.forename: David A
authors.initials: DA
authors.lastname: Case
authors.forename: Adrian E
authors.initials: AE
authors.lastname: Roitberg
mesh_terms: D003198:Computer Simulation; D004151:Dipeptides / Q000737:chemistry; D004583:Electrons; D015394:Molecular Structure; D055672:Static Electricity; D013696:Temperature; D014867:Water / Q000737:chemistry
chemical_list: D004151:Dipeptides; D014867:Water