title: Force field validation for nucleic acid simulations: comparing energies and dynamics of a DNA dodecamer.
abstract: Important questions exist regarding the quality of force fields used in molecular dynamics (MD) simulations and their interoperable use with other available MD implementations. NAMD is one of the most efficient and scalable parallel molecular dynamics codes for large-scale biomolecular simulations in the open source domain. It is the aim of this article to analyze and compare the dynamics of a benchmark DNA dodecamer d(CTTTTGCAAAAG)2 system, including its binding to a specific drug molecule arising from the use of various simulation protocols in NAMD using Amber98, with the dynamics arising from simulations of the same dodecamer using Amber98 in the AMBER package, one of the most well-established simulation codes for nucleic acids. Based upon a set of validation benchmarks, the details of which are discussed, we find that nucleic acid simulations using NAMD give meaningful results and that the essential features of the resulting dynamics are similar to those arising from the AMBER package. This sets the stage for reliable large-scale simulations of nucleic acids using NAMD.
authors.affiliation: Centre for Computational Science, University College London, London WC1H 0AJ, United Kingdom. s.jha@ucl.ac.uk
authors.forename: Shantenu
authors.initials: S
authors.lastname: Jha
authors.forename: Peter V
authors.initials: PV
authors.lastname: Coveney
authors.forename: Charles A
authors.initials: CA
authors.lastname: Laughton
mesh_terms: D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D008956:Models, Chemical; D009690:Nucleic Acid Conformation; D009696:Nucleic Acids / Q000737:chemistry*; D011119:Polynucleotides / Q000737:chemistry*; D013997:Time Factors
chemical_list: D009696:Nucleic Acids; D011119:Polynucleotides; D004247:DNA