A molecular fragment cheminformatics roadmap for mesoscopic simulation.

ABSTRACT:

Background

Mesoscopic simulation studies the structure, dynamics and properties of large molecular ensembles with millions of atoms: Its basic interacting units (beads) are no longer the nuclei and electrons of quantum chemical ab-initio calculations or the atom types of molecular mechanics but molecular fragments, molecules or even larger molecular entities. For its simulation setup and output a mesoscopic simulation kernel software uses abstract matrix (array) representations for bead topology and connectivity. Therefore a pure kernel-based mesoscopic simulation task is a tedious, time-consuming and error-prone venture that limits its practical use and application. A consequent cheminformatics approach tackles these problems and provides solutions for a considerably enhanced acce

SUBMITTER: Truszkowski A 

PROVIDER: S-EPMC4212157 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature