Molecular mechanics and molecular dynamics calculations of the β-cyclodextrin inclusion complexes with m-, and p-nitrophenyl alkanoates

2000 ◽  
Vol 530 (1-2) ◽  
pp. 155-163 ◽  
Author(s):  
E Cervelló ◽  
F Mazzucchi ◽  
C Jaime
Keyword(s):  
Molecular Dynamics ◽  
Molecular Mechanics ◽  
Inclusion Complexes ◽  
Cyclodextrin Inclusion Complexes ◽  
Cyclodextrin Inclusion ◽  
Molecular Dynamics Calculations

scholarly journals Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50899-50911 ◽  
Author(s):  
Bodee Nutho ◽  
Nadtanet Nunthaboot ◽  
Peter Wolschann ◽  
Nawee Kungwan ◽  
Thanyada Rungrotmongkol
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Inclusion Complexes ◽  
Dynamics Simulation ◽  
Binding Affinities ◽  
Cyclodextrin Inclusion Complexes ◽  
Beta Cyclodextrin ◽  
Cyclodextrin Inclusion ◽  
Simulation Based ◽  
Molecular Dynamics Methods

The development of various molecular dynamics methods enables the detailed investigation of association processes, like host–guest complexes, including their dynamics and, additionally, the release of the guest compound.

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