Simulation and modeling of nucleic acid structure, dynamics and interactions.
In moving towards the simulation of larger nucleic acid assemblies over longer timescales that include more accurate representations of the environment, we are nearing the end of an era characterized by single nanosecond molecular dynamics simulation of nucleic acids. We are excited by the promise and predictability of the modeling methods, yet remain prudently cautious of sampling and force field limitations. Highlights include the accurate representation of subtle drug-DNA interactions, the detailed study of modified and unusual nucleic acid structures, insight into the influence of dynamics on the structure of DNA, and exploration of the interaction of solvent and ions with nucleic acids.
Cheatham
Thomas E
TE
Department of Medicinal Chemistry, University of Utah, 2000 East, 30 South, Skaggs Hall 201, Salt Lake City, Utah 84112, USA. tec3@utah.edu
D003198:Computer Simulation; D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D007477:Ions; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D004364:Pharmaceutical Preparations / Q000378:metabolism; D012997:Solvents
D007477:Ions; D004364:Pharmaceutical Preparations; D012997:Solvents; D004247:DNA