Publication details

Molecular Dynamics Simulations of Nucleic Acids. From Tetranucleotides to the Ribosome

Investor logo
Authors

ŠPONER Jiří BANÁŠ Pavel JUREČKA Petr ZGARBOVÁ Marie KÜHROVÁ Petra HAVRILA Marek KREPL Miroslav STADLBAUER Petr OTYEPKA Michal

Year of publication 2014
Type Article in Periodical
Magazine / Source The Journal of Physical Chemistry Letters
MU Faculty or unit

Central European Institute of Technology

Citation
web http://pubs.acs.org/doi/abs/10.1021/jz500557y
Doi http://dx.doi.org/10.1021/jz500557y
Field Physical chemistry and theoretical chemistry
Keywords DELTA-VIRUS RIBOZYME; AMBER FORCE-FIELD; REPLICA-EXCHANGE METHOD; SAM-II RIBOSWITCH; RNA KISSING-LOOP; STRUCTURAL DYNAMICS; QUADRUPLEX DNA; EXPLICIT SOLVENT; ENERGY LANDSCAPES; BINDING-SITES
Description We present a brief overview of explicit solvent molecular dynamics (MD) simulations of nucleic acids. We explain physical chemistry limitations of the simulations, namely, the molecular mechanics (MM) force field (FF) approximation and limited time scale. Further, we discuss relations and differences between simulations and experiments, compare standard and enhanced sampling simulations, discuss the role of starting structures, comment on different versions of nucleic acid FFs, and relate MM computations with contemporary quantum chemistry. Despite its limitations, we show that MD is a powerful technique for studying the structural dynamics of nucleic acids with a fast growing potential that substantially complements experimental results and aids their interpretation.
Related projects:

You are running an old browser version. We recommend updating your browser to its latest version.

More info