This study reveals the essence of ligand recognition mechanisms by which calmodulin (CaM) controls a variety of Ca(2+) signaling processes. We study eight forms of calcium-loaded CaM each with distinct conformational states. Reducing the structure to two degrees of freedom conveniently describes main features of the conformational changes of CaM via simultaneous twist-bend motions of the two lo...

Compared with the activation of dihydrofolate reductase (DHFR) by protein denaturants and inorganic salts, activation of the enzyme by thiol modification is relatively slow. Thus it is an ideal system for kinetic study of the activation mechanism. We describe here a kinetic study of the activation of DHFRs from chicken liver and Chinese hamster ovary by p-hydroxymercuribenzoate (p-HMB). The con...

BACKGROUND One of the major challenges in the field of vaccine design is to predict conformational B-cell epitopes in an antigen. In the past, several methods have been developed for predicting conformational B-cell epitopes in an antigen from its tertiary structure. This is the first attempt in this area to predict conformational B-cell epitope in an antigen from its amino acid sequence. RES...

Dihydropyridine calcium channel blockers consist one of the widely-used groups of drugs for the management of hypertension. In this study, antihypertensive effects of 5 newly synthesized derivatives of DHP was examined the in rat model of two-kidney, one-clip renal hypertension. The results showed that those compounds containing two nitroxy groups had less decreasing effect on MAP (Men Arterial...

Dihydropyridine calcium channel blockers consist one of the widely-used groups of drugs for the management of hypertension. In this study, antihypertensive effects of 5 newly synthesized derivatives of DHP was examined the in rat model of two-kidney, one-clip renal hypertension. The results showed that those compounds containing two nitroxy groups had less decreasing effect on MAP (Men Arterial...

nbo analysis and density functional theory (dft: b3lyp/6-311+g**) based method were used to study the impacts of the anomeric effects (ae) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). the gibbs free energy difference (geq–gax) values (i.e. δgeq-ax) at 298.15 k and 1 atm between the axial and equatorial conformations inc...

NBO analysis and density functional theory (DFT: B3LYP/6-311+G**) based method were used to study the impacts of the anomeric effects (AE) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). The Gibbs free energy difference (Geq–Gax) values (i.e. ΔGeq-ax) at 298.15 K and 1 atm between the axial and equatorial conformations inc...