title: MesoBioNano Explorer--a universal program for multiscale computer simulations of complex molecular structure and dynamics.
abstract: We present a multipurpose computer code MesoBioNano Explorer (MBN Explorer). The package allows to model molecular systems of varied level of complexity. In particular, MBN Explorer is suited to compute system's energy, to optimize molecular structure as well as to consider the molecular and random walk dynamics. MBN Explorer allows to use a broad variety of interatomic potentials, to model different molecular systems, such as atomic clusters, fullerenes, nanotubes, polypeptides, proteins, DNA, composite systems, nanofractals, and so on. A distinct feature of the program, which makes it significantly different from the existing codes, is its universality and applicability to the description of a broad range of problems involving different molecular systems. Most of the existing codes are developed for particular classes of molecular systems and do not permit multiscale approach while MBN Explorer goes beyond these drawbacks. On demand, MBN Explorer allows to group particles in the system into rigid fragments, thereby significantly reducing the number of dynamical degrees of freedom. Despite the universality, the computational efficiency of MBN Explorer is comparable (and in some cases even higher) than the computational efficiency of other software packages, making MBN Explorer a possible alternative to the available codes.
authors.affiliation: Virtual Institute on Nano Films (VINF), Allée des Noisetiers, 2 bte 30 Angleur, Belgium. ilia@mbnexplorer.com
authors.forename: Ilia A
authors.initials: IA
authors.lastname: Solov'yov
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Yakubovich
authors.forename: Pavel V
authors.initials: PV
authors.lastname: Nikolaev
authors.forename: Ilya
authors.initials: I
authors.lastname: Volkovets
authors.forename: Andrey V
authors.initials: AV
authors.lastname: Solov'yov
mesh_terms: D004247:DNA / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D049329:Nanostructures / Q000737:chemistry; D036103:Nanotechnology; D010455:Peptides / Q000737:chemistry; D011506:Proteins / Q000737:chemistry
chemical_list: D037741:Fullerenes; D010455:Peptides; D011506:Proteins; D004247:DNA