Single-particle and collective dynamics of protein hydration water: a molecular dynamics study

Single-particle and collective dynamics of protein hydration water: a molecular dynamics study

We present an analysis based on molecular dynamics simulations of water single particle and collective density fluctuations in a protein crystal at 150 and 300 K. For the collective dynamics, the calculations predict the existence of two sound modes. The first one around 35 meV is highly dispersive...

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Veröffentlicht in:Physical review letters 2002-12, Vol.89 (27), p.275501-275501, Article 275501
Hauptverfasser: Tarek, M, Tobias, D J
Format: Artikel
Sprache:eng
Schlagworte:
Computer Simulation
Models, Chemical
Protein Conformation
Proteins - chemistry
Thermodynamics
Water - chemistry
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Zusammenfassung:We present an analysis based on molecular dynamics simulations of water single particle and collective density fluctuations in a protein crystal at 150 and 300 K. For the collective dynamics, the calculations predict the existence of two sound modes. The first one around 35 meV is highly dispersive and the second one around 9 meV is weakly dispersive in the k range studied here (0.5
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.89.275501