betadex and butylphen

betadex has been researched along with butylphen* in 1 studies

Other Studies

1 other study(ies) available for betadex and butylphen

Article	Year
Molecular recognition by beta-cyclodextrin derivatives: FEP vs MM/PBSA study. Combinatorial chemistry & high throughput screening, 2001, Volume: 4, Issue:8 The complexation of p-tert-butylphenyl p-tert-butylbenzoate, N-(p-tert-butylphenyl)-p-tert-butylbenzamide and a bisadamantyl-phosphate derivative with a beta-cyclodextrin derivative formed by two cyclodextrin units linked by a disulfide bridge on one of the C6 atoms have been studied by computational methods (free energy perturbation (FEP) and Molecular Mechanics/Poisson Bolzmann Surface Area (MM/PBSA)). The calculated relative free energies of the amide and ester are in good agreement with experiment only for MM/PBSA and not for FEP. Only MM/PBSA was applied to the bisadamantyl-phosphate complex and its calculated association free energy was calculated to be similar to that of the ester, which is consistent with the experimental tendencies. Topics: beta-Cyclodextrins; Combinatorial Chemistry Techniques; Computer Simulation; Cyclodextrins; Models, Chemical; Models, Molecular; Phenols	2001

Article

Year

Molecular recognition by beta-cyclodextrin derivatives: FEP vs MM/PBSA study.

Combinatorial chemistry & high throughput screening, 2001, Volume: 4, Issue:8

The complexation of p-tert-butylphenyl p-tert-butylbenzoate, N-(p-tert-butylphenyl)-p-tert-butylbenzamide and a bisadamantyl-phosphate derivative with a beta-cyclodextrin derivative formed by two cyclodextrin units linked by a disulfide bridge on one of the C6 atoms have been studied by computational methods (free energy perturbation (FEP) and Molecular Mechanics/Poisson Bolzmann Surface Area (MM/PBSA)). The calculated relative free energies of the amide and ester are in good agreement with experiment only for MM/PBSA and not for FEP. Only MM/PBSA was applied to the bisadamantyl-phosphate complex and its calculated association free energy was calculated to be similar to that of the ester, which is consistent with the experimental tendencies.

Topics: beta-Cyclodextrins; Combinatorial Chemistry Techniques; Computer Simulation; Cyclodextrins; Models, Chemical; Models, Molecular; Phenols

2001