Evaluation of Selected Classical Force Fields for Alchemical Binding Free Energy Calculations of Protein-Carbohydrate Complexes

Journal of Chemical Theory and Computation

Volumn 11, Issue 7, 2015, Pages 3333-3345

  Mishra, Sushil K ^a   Calabró, Gaetano ^b   Loeffler, Hannes H ^c   Michel, Julien ^b   Koča, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b UNIVERSITY OF EDINBURGH   (United Kingdom)

^c STFC Daresbury   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

LECTIN; LIGAND; MONOSACCHARIDE;

BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; RALSTONIA SOLANACEARUM; THERMODYNAMICS;

BINDING SITES; LECTINS; LIGANDS; MODELS, MOLECULAR; MONOSACCHARIDES; RALSTONIA SOLANACEARUM; THERMODYNAMICS;

EID: 84949669072     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b00159     Document Type: Article

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