Methodological considerations on molecular dynamics simulations of DNA oligonucleotides

TitleMethodological considerations on molecular dynamics simulations of DNA oligonucleotides
Publication TypeConference Paper
Year of Publication1991
AuthorsBeveridge DL, Swaminathan S, Ravishanker G, Withka J, Srinivasan J, Prévost C, Louise-May S, DiCapua FM, Bolton PH
Conference NameAIP Conference Proceedings
Date Publishedoct
PublisherAIP
Abstract

Methodological aspects of solvent effects, simulation protocol, analysis and visualization of results, accuracy, and sensitivity of results to force field parametrization are discussed for molecular dynamics simulation on oligonucleotides. Recent results comparing AMBER, CHARMM and GROMOS force fields are included. The calculation of build‚Äêup curves for the nuclear Overhauser effect from simulations is also described.

DOI10.1063/1.41314
Citation Key1991|1580