Molecular dynamics simulations and MM–PBSA calculations of the cyclodextrin inclusion complexes with 1-alkanols, para-substituted phenols and substituted imidazoles

Inclusion Complexes ◽

Substituted Phenols ◽

Cyclodextrin Inclusion ◽

Validating a Strategy for Molecular Dynamics Simulations of Cyclodextrin Inclusion Complexes through Single-Crystal X-ray and NMR Experimental Data: A Case Study

The Journal of Physical Chemistry B ◽

10.1021/jp901581e ◽

2009 ◽

Vol 113 (27) ◽

pp. 9110-9122 ◽

Cited By ~ 53

Author(s):

Giuseppina Raffaini ◽

Fabio Ganazzoli ◽

Luciana Malpezzi ◽

Claudio Fuganti ◽

Giovanni Fronza ◽

...

Keyword(s):

Experimental Data ◽

Molecular Dynamics ◽

Single Crystal ◽

Inclusion Complexes ◽

X Ray ◽

Cyclodextrin Inclusion ◽

International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) ◽

Solvent Effects on the B-Cyclodextrin Inclusion Complexes with M-Cresol and Dynamic Hydrophobicity: Molecular Dynamics

10.1201/9780429081385-286 ◽

2019 ◽

pp. 1126-1128

Author(s):

Kailiang Yin ◽

Duanjun Xu ◽

Chenglung Chen

Keyword(s):

Molecular Dynamics ◽

Inclusion Complexes ◽

Solvent Effects ◽

Cyclodextrin Inclusion

Molecular dynamics simulations on inclusion complexes for chiral enantiomers with heterocyclic cyclodecapeptide

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.10.020 ◽

2014 ◽

Vol 1027 ◽

pp. 46-52 ◽

Cited By ~ 5

Author(s):

Yanyan Zhu ◽

Mingqiong Tong ◽

Chunmei Liu ◽

Chen Song ◽

Donghui Wei ◽

...

Keyword(s):

Molecular Dynamics ◽

Inclusion Complexes ◽

Determination of NMR Lineshape Anisotropy of Guest Molecules within Inclusion Complexes from Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.200700805 ◽

2008 ◽

Vol 9 (6) ◽

pp. 911-919 ◽

Cited By ~ 23

Author(s):

Saman Alavi ◽

Peter Dornan ◽

Tom K. Woo

Keyword(s):

Molecular Dynamics ◽

Inclusion Complexes ◽

Guest Molecules ◽

Insights on self-aggregation phenomena of 1-indanone thiosemicarbazones and the formation of inclusion complexes with hydroxypropyl-β-cyclodextrin by Molecular Dynamics simulations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.07.109 ◽

2016 ◽

Vol 222 ◽

pp. 963-971

Author(s):

M. Florencia Martini ◽

Romina J. Glisoni ◽

Alejandro Sosnik ◽

Albertina Moglioni ◽

Mónica Pickholz

Keyword(s):

Molecular Dynamics ◽

Inclusion Complexes ◽

Dynamics Simulations ◽

Self Aggregation ◽

Aggregation Phenomena

High-field NMR spectroscopic techniques combined with molecular dynamics simulations for the study of the inclusion complexes of α- and β-cyclodextrins with the cognition activator 3-phenoxypyridine sulphate (CI-844)

Magnetic Resonance in Chemistry ◽

10.1002/(sici)1097-458x(199810)36:10<693::aid-omr354>3.0.co;2-x ◽

1998 ◽

Vol 36 (10) ◽

pp. 693-705 ◽

Cited By ~ 14

Author(s):

Maria E. Amato ◽

Kenny B. Lipkowitz ◽

Giuseppe M. Lombardo ◽

Giuseppe C. Pappalardo

Keyword(s):

Molecular Dynamics ◽

Inclusion Complexes ◽

High Field ◽

Spectroscopic Techniques ◽

Inclusion Complexes of Chain Molecules with Cycloamyloses. 2. Molecular Dynamics Simulations of Polyrotaxanes Formed by Poly(ethylene glycol) and α-Cyclodextrins

Macromolecules ◽

10.1021/ma961270y ◽

1997 ◽

Vol 30 (12) ◽

pp. 3685-3690 ◽

Cited By ~ 47

Author(s):

Javier Pozuelo ◽

Francisco Mendicuti ◽

Wayne L. Mattice

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Inclusion Complexes ◽

Poly Ethylene Glycol ◽

Chain Molecules ◽

Poly Ethylene ◽

Molecular dynamics simulations of UC781-cyclodextrins inclusion complexes in aqueous solution

European Journal of Pharmaceutical Sciences ◽

10.1016/j.ejps.2012.08.004 ◽

2012 ◽

Vol 47 (4) ◽

pp. 752-758 ◽

Cited By ~ 10

Author(s):

Kanokthip Boonyarattanakalin ◽

Peter Wolschann ◽

Pisanu Toochinda ◽

Luckhana Lawtrakul

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Inclusion Complexes ◽

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

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00328-6 ◽

2000 ◽

Vol 530 (1-2) ◽

pp. 155-163 ◽

Cited By ~ 13

Author(s):

E Cervelló ◽

F Mazzucchi ◽

C Jaime

Keyword(s):

Molecular Dynamics ◽

Molecular Mechanics ◽

Inclusion Complexes ◽

Cyclodextrin Inclusion ◽

Molecular Dynamics Calculations

Molecular dynamics of .alpha.-cyclodextrin inclusion complexes

Journal of the American Chemical Society ◽

10.1021/ja00423a018 ◽

1976 ◽

Vol 98 (7) ◽

pp. 1743-1747 ◽

Cited By ~ 86

Author(s):

J. P. Behr ◽

J. M. Lehn

Keyword(s):

Molecular Dynamics ◽

Inclusion Complexes ◽

Cyclodextrin Inclusion