Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation

International Journal of Quantum Chemistry

Volumn 110, Issue 15, 2010, Pages 2865-2879

  Moradi, Mahmoud ^a   Lee, Jung Goo ^a   Babin, Volodymyr ^a   Roland, Christopher ^a   Sagui, Celeste ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

Free energy; Polyproline; PPII

Indexed keywords

AB INITIO; CIS-TRANS ISOMERIZATION; CLASSICAL MOLECULAR DYNAMICS; COLLECTIVE VARIABLES; FORCE FIELDS; FREE ENERGY LANDSCAPE; GENERALIZED BORN MODELS; IMPLICIT SOLVENTS; POLYPROLINE; PPII; PROLYL BONDS; SLOW MODE; STABLE CONFORMERS; WATER ENVIRONMENTS;

ISOMERIZATION; MOLECULAR DYNAMICS; PEPTIDES;

FREE ENERGY;

EID: 77957747138     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22875     Document Type: Conference Paper

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