Calculation of free-energy differences by confinement simulations. Application to peptide conformers

Journal of Physical Chemistry B

Volumn 113, Issue 29, 2009, Pages 9728-9740

  Cecchini, M ^a   Krivov, S V ^b   Spichty, M ^a   Karplus, M ^a,c  

^a UNIVERSITÉ DE STRASBOURG   (France)

^b UNIVERSITY OF LEEDS   (United Kingdom)

^c HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; COMPUTATIONAL CHEMISTRY; HARMONIC ANALYSIS; MOLECULAR BIOLOGY; MOLECULAR DYNAMICS; PEPTIDES; SYSTEMATIC ERRORS;

COMPUTATIONAL COSTS; CONFORMATIONAL FREE ENERGY; CONFORMATIONAL STATE; EQUILIBRIUM MOLECULAR DYNAMICS; FREE-ENERGY DIFFERENCE; IMPLICIT SOLVATION MODELS; NORMAL MODE ANALYSIS; THERMODYNAMIC CYCLE;

FREE ENERGY;

EID: 67650851281     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9020646     Document Type: Article

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