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Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
Narth, Christophe; Lagardère, Louis; Polack, Étienne; Gresh, Nohad; Wang, Qiantao; Bell, David R; Rackers, Joshua A; Ponder, Jay W; Ren, Pengyu Y; Piquemal, Jean-Philip.
Afiliação
  • Narth C; UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.
  • Lagardère L; UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005, Paris, France.
  • Polack É; UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.
  • Gresh N; UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France.
  • Wang Q; UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.
  • Bell DR; Chemistry and Biology Nucleo(s)tides and immunology for Therapy (CBNIT), UMR 8601 CNRS, UFR Biomédicale, Paris, 75006, France.
  • Rackers JA; Department of Biomedical Engineering, The University of Texas at Austin, Texas, 78712.
  • Ponder JW; Department of Biomedical Engineering, The University of Texas at Austin, Texas, 78712.
  • Ren PY; Computational and Molecular Biophysics Program, Washington University, St. Louis, Missouri, 63110.
  • Piquemal JP; Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri, 63130.
J Comput Chem ; 37(5): 494-506, 2016 Feb 15.
Article em En | MEDLINE | ID: mdl-26814845
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Benzeno / Software / Água / Fenômenos Mecânicos / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2016 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Benzeno / Software / Água / Fenômenos Mecânicos / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2016 Tipo de documento: Article