A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers

Journal of Chemical Physics

Volumn 133, Issue 12, 2010, Pages

  Moradi, Mahmoud ^a   Babin, Volodymyr ^a   Roland, Christopher ^a   Sagui, Celeste ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CIS/TRANS ISOMERIZATION; CLASSICAL MOLECULAR DYNAMICS; COLLECTIVE VARIABLES; EXPERIMENTAL WORKS; FREE ENERGY LANDSCAPE; FREE-ENERGY DIFFERENCE; IMPLICIT SOLVENTS; MOLECULAR DYNAMICS METHODS; MOLECULAR DYNAMICS SIMULATIONS; PEPTIDE STRUCTURES; POLYPROLINE; PROLYL BONDS; REPLICA EXCHANGE MOLECULAR DYNAMICS; SLOW MODE; STABLE STRUCTURES; STEERED MOLECULAR DYNAMICS; TRANSITION PATHWAY;

FREE ENERGY; MOLECULAR DYNAMICS; PEPTIDES;

DYNAMICS;

PEPTIDE; POLYPROLINE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; PHASE TRANSITION; PROTEIN CONFORMATION; THERMODYNAMICS;

MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PHASE TRANSITION; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 77957744536     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3481087     Document Type: Article

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