Scoring multipole electrostatics in condensed-phase atomistic simulations

Journal of Physical Chemistry B

Volumn 117, Issue 18, 2013, Pages 5460-5471

  Bereau, Tristan ^a   Kramer, Christian ^a,b,c   Monnard, Fabien W ^a   Nogueira, Elisa S ^a   Ward, Thomas R ^a   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

^b NOVARTIS PHARMA AG   (Switzerland)

^c UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONIC ANHYDRASE; DISSOCIATION; ELECTROSTATICS; LIGANDS; MOLECULAR DYNAMICS; PHASE SPACE METHODS; VAN DER WAALS FORCES;

ATOMISTIC SIMULATIONS; BINDING CONSTANT; HUMAN CARBONIC ANHYDRASE II; MOLECULAR DYNAMICS SIMULATIONS; NATURAL EXTENSION; PARAMETRIZATIONS; PROTEIN LIGANDS; VAN DER WAALS INTERACTIONS;

BINDING ENERGY;

EID: 84877697866     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp400593c     Document Type: Article

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