Assignment of protonation states in proteins and ligands: Combining pK a prediction with hydrogen bonding network optimization

Methods in Molecular Biology

Volumn 819, Issue , 2012, Pages 405-421

  Krieger, Elmar ^a   Dunbrack, Roland L ^b   Hooft, Rob W W ^a   Krieger, Barbara ^c  

^a RADBOUD UNIVERSITY MEDICAL CENTER   (Netherlands)

^b FOX CHASE CANCER CENTER   (United States)

^c YASARA Biosciences GmbH   (Austria)

Author keywords

Docking; Drug design; Hydrogen bonding network; Particle mesh Ewald; YASARA

Indexed keywords

EID: 84855945977     PISSN: 10643745     EISSN: None     Source Type: Book Series    
DOI: 10.1007/978-1-61779-465-0_25     Document Type: Article

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