skip to main content
Idioma:
Tipo de recurso Mostra resultados com: Mostra resultados com: Índice

MesoBioNano explorer-A universal program for multiscale computer simulations of complex molecular structure and dynamics

Solov'yov, Ilia A. ; Yakubovich, Alexander V. ; Nikolaev, Pavel V. ; Volkovets, Ilya ; Solov'yov, Andrey V.

Journal of computational chemistry, 2012-11, Vol.33 (30), p.2412-2439 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

Texto completo disponível

Citações Citado por
  • Título:
    MesoBioNano explorer-A universal program for multiscale computer simulations of complex molecular structure and dynamics
  • Autor: Solov'yov, Ilia A. ; Yakubovich, Alexander V. ; Nikolaev, Pavel V. ; Volkovets, Ilya ; Solov'yov, Andrey V.
  • Assuntos: Analytical chemistry ; biomolecular simulation ; DNA - chemistry ; Fullerenes - chemistry ; Models, Molecular ; Molecular chemistry ; molecular dynamics ; Molecular Dynamics Simulation ; Molecular Structure ; multiscale approach ; Nanostructures - chemistry ; nanostructures simulation ; Nanotechnology ; Peptides - chemistry ; Proteins - chemistry ; Random walk theory ; Software packages ; structure optimization
  • É parte de: Journal of computational chemistry, 2012-11, Vol.33 (30), p.2412-2439
  • Notas: istex:C44B725DC4E4200EEEB42A4D38F83F2E39F578C3
    ArticleID:JCC23086
    ark:/67375/WNG-RX02G7HB-Q
    Stiftung Polytechnische Gesellschaft Frankfurt am Main (A.Y.) I.S. acknowledges support as a Beckman Fellow
    On leave from Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana‐Champaign, 405 N. Mathews Ave, Urbana, Illinois 61801.
    On leave from Frankfurt Institute for Advanced Studies, Goethe University, Ruth‐Moufang‐Str. 1, 60438 Frankfurt am Main, Germany.
    On leave from A.F. Ioffe Physical‐Technical Institute, Politechnicheskaya Str. 26, 194021 St. Petersburg, Russia.
    ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: 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. © 2012 Wiley Periodicals, Inc. A multipurpose computer code MesoBioNano Explorer (MBN Explorer) was designed for studying a broad range of physical systems ranging from individual atoms and/or molecules to complex biomolecular systems and nanostructures. In particular, MBN Explorer is suited to compute interatomic energies, to optimize molecular structure as well as to consider the molecular and random walk dynamics. The article introduces key computational features of MBN Explorer and illustrates its use through three representative examples.
  • Editor: Hoboken: Wiley Subscription Services, Inc., A Wiley Company
  • Idioma: Inglês
Links
Voltar para lista de resultados

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.