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PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.
Gilabert, Joan F; Grebner, Christoph; Soler, Daniel; Lecina, Daniel; Municoy, Martí; Gracia Carmona, Oriol; Soliva, Robert; Packer, Martin J; Hughes, Samantha J; Tyrchan, Christian; Hogner, Anders; Guallar, Victor.
Afiliación
  • Gilabert JF; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain.
  • Grebner C; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D , AstraZeneca , Gothenburg 431 50 , Sweden.
  • Soler D; Nostrum Biodiscovery , Jordi Girona 29, Nexus II D128 , 08034 Barcelona , Spain.
  • Lecina D; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain.
  • Municoy M; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain.
  • Gracia Carmona O; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain.
  • Soliva R; Nostrum Biodiscovery , Jordi Girona 29, Nexus II D128 , 08034 Barcelona , Spain.
  • Packer MJ; Chemistry, R&D Oncology , AstraZeneca , Cambridge CB4 0QA , United Kingdom.
  • Hughes SJ; Chemistry, R&D Oncology , AstraZeneca , Cambridge CB4 0QA , United Kingdom.
  • Tyrchan C; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D , AstraZeneca , Gothenburg 431 50 , Sweden.
  • Hogner A; Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D , AstraZeneca , Gothenburg 431 50 , Sweden.
  • Guallar V; Barcelona Supercomputing Center , Jordi Girona 29 , E-08034 Barcelona , Spain.
J Chem Theory Comput ; 15(11): 6243-6253, 2019 Nov 12.
Article en En | MEDLINE | ID: mdl-31589430
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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Algoritmos / Proteínas Tipo de estudio: Health_economic_evaluation Idioma: En Revista: J Chem Theory Comput Año: 2019 Tipo del documento: Article
Texto completo
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XML
PubMed Links
Buscar en Google

Texto completo: 1 Base de datos: MEDLINE Asunto principal: Algoritmos / Proteínas Tipo de estudio: Health_economic_evaluation Idioma: En Revista: J Chem Theory Comput Año: 2019 Tipo del documento: Article