Protein–Ligand Interaction Energy-Based Entropy Calculations: Fundamental Challenges For Flexible Systems

Author:

Kohut Gergely1,Liwo Adam2ORCID,Bősze Szilvia3ORCID,Beke-Somfai Tamás14,Samsonov Sergey A.2ORCID

Affiliation:

1. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2, H-1117 Budapest, Hungary

2. Faculty of Chemistry, University of Gdańsk, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland

3. MTA-ELTE Research Group of Peptide Chemistry, Hungarian Academy of Sciences, Eotvos Lorand University, Budapest 112, P.O. Box 32, H-1518 Budapest, Hungary

4. Department of Chemical and Biological Engineering, Physical Chemistry, Chalmers University of Technology, SE-412 96 Göteborg, Sweden

Funder

Magyar Tudományos Akadémia

Narodowe Centrum Nauki

H2020 Marie Sklodowska-Curie Actions

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

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