Ontology highlight
ABSTRACT:
SUBMITTER: Gruszczynski P
PROVIDER: S-EPMC3096017 | biostudies-literature | 2011 May
REPOSITORIES: biostudies-literature
Gruszczyński Paweł P Smalara Krzysztof K Obuchowski Michał M Kaźmierkiewicz Rajmund R
Journal of molecular modeling 20100729 5
In this work we used a combination of classical molecular dynamics and simulated annealing techniques to shed more light on the conformational flexibility of 12 adenosine triphosphate (ATP) analogues in a water environment. We present simulations in AMBER force field for ATP and 12 published analogues [Shah et al. (1997) Proc Natl Acad Sci USA 94: 3565-3570]. The calculations were carried out using the generalized Born (GB) solvation model in the presence of the cation Mg(2+). The ion was placed ...[more]