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Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design.
Zuo, Ke; Kranjc, Agata; Capelli, Riccardo; Rossetti, Giulia; Nechushtai, Rachel; Carloni, Paolo.
Afiliação
  • Zuo K; Computational Biomedicine, Institute of Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52425, Germany. p.carloni@fz-juelich.de.
  • Kranjc A; Department of Physics, RWTH Aachen University, Aachen 52074, Germany.
  • Capelli R; The Alexander Silberman Institute of Life Science, The Hebrew University of Jerusalem, Edmond J. Safra Campus at Givat Ram, Jerusalem 91904, Israel.
  • Rossetti G; Department of Physics, Università degli Studi di Ferrara, Ferrara 44121, Italy.
  • Nechushtai R; Computational Biomedicine, Institute of Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich GmbH, Jülich 52425, Germany. p.carloni@fz-juelich.de.
  • Carloni P; Department of Biosciences, Università degli Studi di Milano, Via Celoria 26, Milan 20133, Italy.
Phys Chem Chem Phys ; 25(20): 13819-13824, 2023 May 24.
Article em En | MEDLINE | ID: mdl-37184538
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Proteínas de Membrana Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
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XML
PubMed Links
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Proteínas de Membrana Idioma: En Ano de publicação: 2023 Tipo de documento: Article