1,2-Dichloroethane in haloalkane dehalogenase protein and in water solvent: A case study of the confinement effect on structural and dynamical properties

Journal of Physical Chemistry B

Volumn 113, Issue 11, 2009, Pages 3257-3263

  Murugan, N Arul ^a   Ågren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; CONFORMATIONS; MOLECULAR DYNAMICS; PROTEINS; SOLVENTS;

ATOMIC CHARGES; CAR-PARRINELLO MOLECULAR DYNAMICS; CL ATOMS; CONFINEMENT EFFECTS; CONFORMATIONAL EQUILIBRIUM; CONFORMATIONAL INTERCONVERSION; CONFORMATIONAL TRANSITIONS; DEHALOGENASE; DICHLOROETHANE; DIHEDRAL ANGLES; DYNAMICAL PROPERTIES; GAUCHE CONFORMERS; MOLECULAR DYNAMICS CALCULATIONS; SCATTER DIAGRAMS; SIMULATION TIME; SOLUTION PHASE; STRUCTURE AND DYNAMICS; WATER AS SOLVENTS; WATER SOLVENTS;

DYNAMICS;

EID: 65249110484     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp808647c     Document Type: Article

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