Structure and internal motion of solvated beta-cyclodextrine: a molecular dynamics study

Reversible Pore Block of Connexin Channels by Cyclodextrins

“…For all instances of graded block, the remaining unblocked channels are impermeable to sucrose but permeable to urea, suggesting partial occlusion of the pore by the CD. Although CDs are usually described as rigid molecules, there is evidence that they have some flexibility and change their shape with binding (64) and as a function of hydrogen-bonding within the internal cavity (65). Such flexibility may contribute to heterogeneous interactions with a pore and to eventual full block by poorly fitting CDs at higher concentrations where more than one CD may lodge in the pore.…”

Enhanced Dissolution and Stability of Lansoprazole by Cyclodextrin Inclusion Complexation: Preparation, Characterization, and Molecular Modeling

“…However, the conventional characterization tools can only provide ambiguous evidence on the molecular inclusion mechanisms. In the last decade, a large variety of computer-aided simulation techniques have been used to study the structural and energetic properties of CDs (21,22) and CD inclusion complexes (23)(24)(25)(26)(27), providing a general insight over a number of aspects of such systems. Therefore, the molecular mechanisms of inclusion were studied by molecular modeling to find evidence to support the improved dissolution and stability of LSP.…”

Molecular Dynamics Study of the Effect of Electrostatic Interactions on the Biphenyl Structure in the Active HNO3 Solvent~!2010-02-01~!2010-04-16~!2010-06-17~!

“…As of today, biphenyls along with dioxins, carbon and nitrogen monoxides (CO and NO), dichloro-diphenyl-trichloroethane (DDT), and some others, are a constituent part of the active chemical reagents which form a main basis for industrial waste or environmental pollution. Biphenyls, for example, are able to form chemical bonds with soil minerals, and, hence, can influence the structure of soil and its physical and chemical properties [4][5][6].…”

“…It is worth noting that biphenyl molecule possesses a rotational degree of freedom around its central bond; the benzene rings in biphenyl have to be coplanar for crystals, but in solvent media they are inclined relatively to each other. Modeling biphenyl's structural properties in its different complexes with solvents and ionic reagents is a task of a great interest -in material and environmental sciences, biochemistry, and biochemical informatics [2,6]. Studies on biphenyl's structural peculiarities and its phase transition behavior can provide valuable information that is needed, *Address correspondence to this author at the Joint Institute for Nuclear Research, Dubna International University, 141980, Dubna, Moscow Region, Russia; Tel: (+7 49621) 62872; Fax: (+7 49621) 65948; E-mail: mirzo@jinr.ru firstly, for environmental research, science, and applied industry [2,3].…”

“…It is well known that HNO 3 is a highly corrosive and toxic, strong acid; all biphenyl salts -i.e., nitrates -are obtained as a result of HNO 3 acting on metals, oxides, hydroxides, and carbonates [1,2,6]. All nitrates have to be well soluble in water; their solvents provide an oxidizing reaction.…”