Free energy calculations (FEP and Tl): Conformational preference of a cyclodextrinic [2]Catenane: A case study

Journal of Computational and Theoretical Nanoscience

Volumn 3, Issue 6, 2006, Pages 874-879

  De Federico, Miguel ^a   Jaime, Carlos ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Catenanes; Cyclodextrins; Free energy perturbation; Molecular dynamics

Indexed keywords

AROMATIC COMPOUNDS; CYCLODEXTRINS; MOLECULAR DYNAMICS;

CATENANES; COMPUTATIONAL METHODOLOGY; CONFORMATIONAL PREFERENCES; FLEXIBLE SYSTEM; FREE ENERGY PERTURBATION; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

EID: 36749065321     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2006.3075     Document Type: Article

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22. The total time necessary for this study was of 800 CPU hours in a PC with Pentium IV processor working at 3.06 GHz.