Free energy calculations for cyclodextrin inclusion complexes

Current Organic Chemistry

Volumn 15, Issue 6, 2011, Pages 839-847

  Cai, Wen Sheng ^a   Wang, Teng ^a   Liu, Ying Zhe ^a   Liu, Peng ^a   Chipot, Christophe ^b,c   Shao, Xue Guang ^a  

^a NANKAI UNIVERSITY   (China)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^c NANCY UNIVERSITÉ   (France)

Author keywords

Complexation; Cyclodextrins; Free energy calculations; Host guest chemistry; Molecular dynamics simulations

Indexed keywords

COMPLEXATION; COMPUTATIONAL CHEMISTRY; CYCLODEXTRINS; FREE ENERGY;

ATOMIC LEVELS; COMPLEXATION PROCESS; CYCLODEXTRIN COMPLEXES; CYCLODEXTRIN INCLUSION COMPLEXES; DYNAMICS SIMULATION; ENERGY METHOD; FREE-ENERGY CALCULATIONS; HOSTGUEST CHEMISTRY; MOLECULAR DYNAMIC SIMULATION; THERMODYNAMIC QUANTITIES;

MOLECULAR DYNAMICS;

EID: 80051805657     PISSN: 13852728     EISSN: None     Source Type: Journal    
DOI: 10.2174/138527211794518853     Document Type: Review

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