How protein surfaces induce anomalous dynamics of hydration water

Journal of Physical Chemistry B

Volumn 111, Issue 26, 2007, Pages 7584-7590

  Pizzitutti, Francesco ^a   Marchi, Massimo ^a   Sterpone, Fabio ^b,c   Rossky, Peter J ^b  

^a DIF   (France)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^c NONE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULES; COMPUTER SIMULATION; HYDRATION; PROTEINS; SURFACE TREATMENT;

ANOMALOUS DYNAMICS; HYDRATION WATER; PROTEIN SURFACES;

MOLECULAR DYNAMICS;

EID: 34547485422     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0717185     Document Type: Article

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53. Two water molecules are considere H-bonded if the distance between the two oxygens is less than 3.5 Å and the angle formed between the OH bond and the OO axis is less than 30°. We then count the number of H-bonds formed between two water malecules of which at least one is adjacent to the protein surface.
54. A cluster of water molecules on the protein surface is defined as a set of water molecules all connected by H-bonds as defined previously.