Conformational averaging in pK calculations: Improvement and limitations in prediction of ionization properties of proteins

Journal of Physical Chemistry B

Volumn 105, Issue 38, 2001, Pages 9339-9344

  Koumanov, Assen ^a   Karshikoff, Andrey ^a   Friis, Esben P ^b   Borchert, Torben V ^b  

^a KAROLINSKA INSTITUTE   (Sweden)

^b NOVOZYMES A S   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

PROTONATION;

COMPUTER SIMULATION; CONFORMATIONS; ELECTROSTATICS; IONIZATION; MOLECULAR DYNAMICS; TITRATION;

PROTEINS;

EID: 0035960203     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010949n     Document Type: Article

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