Solvation Induced Ring Puckering Effect in Fluorinated Prolines and Its Inclusion in Classical Force Fields

ribose ring puckering

the effect of aqueous extract of garlic on formalin-induced pain in male rats

چکیده اثر عصاره آبی سیر بر درد ناشی از آزمون فرمالین در موش صحرایی نر به کوشش نرگس اسکندری روزبهانی زمینه و هدف: گیاه سیر از خانواده لیلیاسه و گونهallium sativum بومی آسیای میانه بوده و از دوران ،باستان تاکنون به خواص درمانی متفاوت آن مثل: کاهندگی قندخون، کلسترول خون، فشار خون، اثرات مفیدآن بر دستگاه قلبی عروقی و بیماریهای انعقادی خون، اثرات آنتی اکسیداتیو، درمان بیماریهای تنفسی وگوارشی، ا...

Modeling ring puckering in strained systems: application to 3,6-anhydroglycosides.

Different conformations of methyl 3,6-anhydroglycosides with the beta-D-galacto, alpha-D-galacto, and beta-D-gluco configurations were studied by molecular mechanics (using the program mm3) and by quantum mechanical (QM) methods at the HF/- and B3LYP/6-31+G** levels, with and without solvent emulation. Using molecular mechanics, the energies were plotted against the phi, theta puckering coordin...

Another method for specifying furanose ring puckering.

A set of pseudorotation coordinates is proposed for characterizing the puckering of the furanose ring. These are defined from the curvilinear displacements of the C1' and C4' atoms from the planar conformation. The present coordinates have some practical advantages over the ones currently used.

Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides

The fluctuating charge (FQ) force field, a polarizable potential model in which point charges on atomic sites fluctuate in response to the environment, is applied to the aqueous solvation of acetamide and transand cisN-methylacetamide (NMA). Two parameters are assigned to each kind of atom, corresponding to an electronegativity and a hardness. The FQ model accurately reproduces both the gas-pha...