Implicit solvent models for biomolecular simulations are reviewed and their underlying statistical mechanical basis is discussed. The fundamental quantity that implicit models seek to approximate is the solute potential of mean force, which determines the statistical weight of solute conformations, and which is obtained by averaging over the solvent degrees of freedom. It is possible to express...

in this paper we have focused on the dielectric constant effect between various solvents with theoretical modelin the biochemical process. thereby, aaa, uuu, aag and uuc triplex sequences have been optimized inwater, methanol, ethanol and dmso with proposed scrf model of theory. the solvation of biomolecules isimportant in molecular biology since numerous processes involve to interacting a prot...

The folding kinetics of a seven-residue long alanine polypeptide are investigated using a fully atomic protein model and molecular dynamics simulations. The peptide adopts helical conformations in the native state when simulated in two different implicit solvents: a model with a distance dependent dielectric constant and the generalized Born (GB) model. Although the two solvation models correct...

In this paper, the quantum chemistry calculations related to the structural parameter of the chromite and molybdate anions and the complexes obtained from them with the glycine and alanine amino acids were performed. The calculations were carried out using HF and DFT methods and in the base series 6-31G *. Thermodynamic studies related to the formation of complexes have been considered and thei...

Synthesis of hydroxyapatite (HA) through sol-gel process in different solvent systems is reported. Calcium nitrate tetrahydrate (CNTH) and diammonium hydrogen phosphate (DAHP) were used as calcium and phosphorus precursors, respectively. Three different synthesis reactions were carried out by changing the solvent media, while keeping all other process parameters constant. A measure of 0.5 M aqu...

The solubility of KNO3 in the mixed solvent (water 85%+methanol 15%) were determined by using solvent evaporating method at different temperatures (25, 30, 40, 50, 60 ;C). In addition the equilibrium constant of ion pair formation, KIP, for K+NO3 – ion-pair on the basis of Fuoss contact ion pair model was calculated. Upon choosing the extended Debye-Hückel model for estimating the mean activity...

Cross linking of high density polyethylene (HDPE) was first performed via high energy10 Mev electron beam (EB) irradiation. HDPE was also cross linked withDicumyle peroxide (DCP).The gel content of samples was determined by solvent extraction.Degree of cross linking was evaluated by hot set apparatus; as well .In order to clarify the effectof nature of cross linking, correlation of electrical p...

We study the dependence of the static dielectric constant of aqueous electrolyte solutions upon the concentration of salt in the solution and temperature. The model takes into account the orientation of the solvent dipoles due to the electric field created by ions, the ionic response to an applied field, and the effect of thermal fluctuations. The analysis suggests that the formation of ion pai...

Lead halide perovskites (CH3NH3PbX3, where X = I, Br) and other metal halide complexes (MX(n), where M = Pb, Cd, In, Zn, Fe, Bi, Sb) have been studied as inorganic capping ligands for colloidal nanocrystals. We present the methodology for the surface functionalization via ligand-exchange reactions and the effect on the optical properties of IV-VI, II-VI, and III-V semiconductor nanocrystals. In...

Theoretically predictionq of the solvent effects of I - pentadecanoyl - 2 -docosahexaennyl - Sn - glycerol3 - phosphocholin have been studied using 'Jamey-lock quantiun chemical approximation and STD - 30basis set within the Onsager Self-Consistent Reaction field (SCRS') model All optimized conformers of I -pentadecanoyl - 2 -docosahexaenoyI - Sn - glycerol 3 - phosphocholin as well as their to...