Coarse-grain modelling of DNA
This page summarises (in reverse chronological order) inter-related group projects related to our coarse-grain modelling of DNA.
Absolute versus relative entropy parameter estimation in a coarse-grain model of DNA
A description of a method based on maximum absolute entropy principle for fitting an observed matrix of covariances for the cgDNA coarse grain model. The cgDNAparamset2 described in the article is available for download.
- O. Gonzalez, M. Pasi, D. Petkevičiūtė, J. Glowacki, J.H. Maddocks, Absolute versus relative entropy parameter estimation in a coarse-grain model of DNA, accepted to Multiscale Modeling and Simulation 2017; doi:10.1137/16M1086091. Preprint of the article.
Sequence-dependent persistence lengths of DNA
A study of DNA persistence lengths using a code cgDNAmc to run Monte Carlo simulations within the cgDNA coarse grain model. The cgDNAmc simulation code, as well as the cgDNAparamset2 used in the simulations are available for download.
µABC: a systematic microsecond molecular dynamics study of tetranucleotide sequence effects in B-DNA.
Microsecond time-scale MD simulations of the ABC oligomers used to parameterise the cgDNA coarse grain model.
cgDNA: a software package for the prediction of sequence-dependent coarse-grain free energies of B-form DNA.
cgDNA package of Matlab™ scripts for reconstructing shapes, stiffnesses and free energies of rigid-base DNA. Presented in:
A sequence-dependent rigid-base model of DNA
The original description of the cgDNA sequence-dependent rigid-base model of DNA including parameter estimation from Molecular Dynamics simulations. Example reconstructions for sequences from the training set and three sequences with point mutations.
- O. Gonzalez, D. Petkevičiūtė, and J.H. Maddocks. A sequence-dependent rigid-base model of DNA. J. Chem. Phys. 138 (5), 2013; doi: 10.1063/1.4789411. (PDF of the article and its supplementary material)
- D. Petkevičiūtė, PhD thesis #5520, EPFL 2012.
- Further material available at this supplementary webpage.