Here we present the testing simulations for parmbsc1, a force-field refined from high level QM calculations (up to CBS-CCSD(T)) in gas phase and solution (SCRF-MST), which provides improved representation of sugar puckering, ε, ζ and χ torsions.
The force-field was tested for more than 3 years in nearly 100 different DNA systems (~140 microseconds of aggregated simulation time). The results obtained are of unprecedented quality, and open up new frontiers for the simulation of DNA.
This ParmBSC1 portfolio platform presents this extensive set of simulations of a large variety of DNA systems (see Simulations Table) with a total simulation time of ~140 µs, which represents the most comprehensive analysis of DNA dynamics published to date.
This portfolio is powered by BIGNASim database.