A multi-modal coarse grained model of DNA flexibility mappable to the atomistic level.

Abstract:

:We present a new coarse grained method for the simulation of duplex DNA. The algorithm uses a generalized multi-harmonic model that can represent any multi-normal distribution of helical parameters, thus avoiding caveats of current mesoscopic models for DNA simulation and representing a breakthrough in the field. The method has been parameterized from accurate parmbsc1 atomistic molecular dynamics simulations of all unique tetranucleotide sequences of DNA embedded in long duplexes and takes advantage of the correlation between helical states and backbone configurations to derive atomistic representations of DNA. The algorithm, which is implemented in a simple web interface and in a standalone package reproduces with high computational efficiency the structural landscape of long segments of DNA untreatable by atomistic molecular dynamics simulations.

journal_name

Nucleic Acids Res

journal_title

Nucleic acids research

authors

Walther J,Dans PD,Balaceanu A,Hospital A,Bayarri G,Orozco M

doi

10.1093/nar/gkaa015

subject

Has Abstract

pub_date

2020-03-18 00:00:00

pages

e29

issue

5

eissn

0305-1048

issn

1362-4962

pii

5709710

journal_volume

48

pub_type

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