CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs

Author:

Giannos Thomas1,Lešnik Samo2,Bren Urban23ORCID,Hodošček Milan4ORCID,Domratcheva Tatiana56ORCID,Bondar Ana-Nicoleta178ORCID

Affiliation:

1. Theoretical Molecular Biophysics Group, Department of Physics, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

2. Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, Smetanova 17, SI-2000 Maribor, Slovenia

3. Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, SI-6000 Koper, Slovenia

4. Theory Department, National Institute of Chemistry Slovenia, Hajdrihova 19, SI-1001 Ljubljana, Slovenia

5. Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia

6. Department of Biomolecular Mechanisms, Max-Planck-Institut fur Medizinische Forschung, Jahnstrasse 29, D-69120 Heidelberg, Germany

7. Faculty of Physics, University of Bucharest, Atomiştilor 405, Măgurele 077125, Romania

8. Institute for Neuroscience and Medicine and Institute for Advanced Simulations (IAS-5/INM-9), Computational Biomedicine, Forschungszentrum Jülich, 52425 Jülich, Germany

Funder

Ministrstvo za Izobra??evanje, Znanost in ??port

Javna Agencija za Raziskovalno Dejavnost RS

Freie Universit??t Berlin

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

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