Protein-solvent hydrogen bonding studied by NMR 1J(NC') coupling constant determination and molecular dynamics simulations

Journal of the American Chemical Society

Volumn 118, Issue 33, 1996, Pages 7859-7860

  Juranić, Nenad ^a   Likić, Vladimir A ^a   Prendergast, Franklyn G ^a   Macura, Slobodan ^a  

^a MAYO CLINIC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

UBIQUITIN;

ARTICLE; COMPUTER SIMULATION; MOLECULAR DYNAMICS; PROTEIN STRUCTURE; X RAY ANALYSIS;

EID: 0029794644     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9542101     Document Type: Article

References (23)

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19. 23 were updated every 10 time steps. The minimized ubiquitin-water structure was heated to 293.0 K within 5 ps, and then equilibrated for 25 ps with velocity scaling every 5 ps. Starting from the structure produced by the equilibration, we carried out a 300 ps molecular dynamics simulation which was analyzed for hydrogen bonds. The average temperature for a 300 ps simulation was 295.6 K.
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