Cyclodextrins (CDs) are highly respected for their ability to form inclusion complexes via host–guest noncovalent interactions and, thus, ensofance other molecular properties. Various molecular modeling methods have found their applications in the analysis of those complexes. However, as showed in this review, molecular dynamics (MD) simulations could provide the information unobtainable by any other means. It is therefore not surprising that published works on MD simulations used in this field have rapidly increased since the early 2010s. This review provides an overview of the successful applications of MD simulations in the studies on CD complexes. Information that is crucial for MD simulations, such as application of force fields, the l...
In this review paper, the inclusion complexation between cyclodextrin molecules (CDs) and guests is ...
Molecular mechanics (MM) methods were employed to evaluate stabilization upon formation of inclusion...
We studied several inclusion complexes of beta-CD by means of molecular mechanical calculation. The...
In this review the authors present an overview of different molecular modeling campaigns dealing wit...
Molecular dynamics (MD) simulations were used to investigate the dynamics and host-guest interaction...
Molecular dynamics (MD) simulations were used to investigate the dynamics and host-guest interaction...
International audienceCyclodextrins can form inclusion complexes with a wide range of guest molecule...
International audienceCyclodextrins can form inclusion complexes with a wide range of guest molecule...
International audienceCyclodextrins can form inclusion complexes with a wide range of guest molecule...
The development of various molecular dynamics methods enables the detailed investigation of associat...
Quantum chemical calculations and molecular dynamics simulations are carried out to study the host−g...
Cyclodextrins are widely used for the solubilisation of poorly soluble drugs in the formulations. Ho...
The basket-like geometry of cyclodextrins (CDs), with a cavity able to host hydrophobic groups, make...
Cyclodextrins (COs) and cyclodextrin polymers (CDPs) are molecules capable ot creating host/guest co...
A series of methylated and non-methylated β-cyclodextrin (β-CD) structures in three macrocyclic conf...
In this review paper, the inclusion complexation between cyclodextrin molecules (CDs) and guests is ...
Molecular mechanics (MM) methods were employed to evaluate stabilization upon formation of inclusion...
We studied several inclusion complexes of beta-CD by means of molecular mechanical calculation. The...
In this review the authors present an overview of different molecular modeling campaigns dealing wit...
Molecular dynamics (MD) simulations were used to investigate the dynamics and host-guest interaction...
Molecular dynamics (MD) simulations were used to investigate the dynamics and host-guest interaction...
International audienceCyclodextrins can form inclusion complexes with a wide range of guest molecule...
International audienceCyclodextrins can form inclusion complexes with a wide range of guest molecule...
International audienceCyclodextrins can form inclusion complexes with a wide range of guest molecule...
The development of various molecular dynamics methods enables the detailed investigation of associat...
Quantum chemical calculations and molecular dynamics simulations are carried out to study the host−g...
Cyclodextrins are widely used for the solubilisation of poorly soluble drugs in the formulations. Ho...
The basket-like geometry of cyclodextrins (CDs), with a cavity able to host hydrophobic groups, make...
Cyclodextrins (COs) and cyclodextrin polymers (CDPs) are molecules capable ot creating host/guest co...
A series of methylated and non-methylated β-cyclodextrin (β-CD) structures in three macrocyclic conf...
In this review paper, the inclusion complexation between cyclodextrin molecules (CDs) and guests is ...
Molecular mechanics (MM) methods were employed to evaluate stabilization upon formation of inclusion...
We studied several inclusion complexes of beta-CD by means of molecular mechanical calculation. The...