The Generalized Born (GB) continuum solvent model is arguably the most widely used implicit solvent model in protein folding and protein structure prediction simulations; however, it still remains an open question on how well the model behaves in these large-scale simulations. The current study uses the beta-hairpin from C-terminus of protein G as an example to explore the folding free energy l...

A coarse-grained model for molecular dynamics simulations of polymer solutions with variable solvent quality is proposed. This model allows solvent quality to be varied over the whole range from very poor to very good solvent conditions by varying a single parameter. The model has several advantages. All interactions are short ranged and repulsive, making the model very computationally efficien...

Polyglycerols are a class of multifunctional polymers obtained from the polymerization glycidol and its derivatives. Unlike poly(ethylene glycol) (PEG), which is most common polyether, polyglycerols can exhibit many functionalities on their side chains be renewable resources, mainly glycerol. Hereby, this study will focus glycidyl carbamates, new monomers readily available glycerol carbonate, c...

A linear correlation function is found for cloudpoint composition curves of ternary systems consisting of one polymer, one solvent and one non-solvent. The conditions for validity of this correlation function appear to be that the polymer is strongly incompatible with the non-solvent, and that only liquid-liquid demixing occurs. The linearized cloudpoint (LCP) curve is interpreted in terms of t...

The temperature dependence of the solvent reorganization energy for intramolecular electron transfer (ET) in acetonitrile is measured experimentally and calculated theoretically. The Stokes shifts for the charge transfer, optical transitions of (tetrahydro-4H-thiopyran-4-ylidene)propanedinitrile indicate that the solvent reorganization energy for ET decreases with temperature, whereas dielectri...

background: this study aimed at determining the appropriate method for dewatering and drying biomass and selecting a suitable organic solvent for lipid extraction. methods: nannochloropsis oculata was cultured in gillard f/2 medium and after reaching the end of the stationary growth phase, algal biomass was separated from aqueous by centrifuge and dried through three methods: oven, air-dried an...

in this investigation, cuins2 ternary compound was synthesized by injection of thiourea solution into a hot copper-indium solution. the cucl, incl3 along with (sc (nh2)2) were used as a precursor dissolved in high boiling point solvent such as oleylamine (ch(ch2)17nh2) and oleic acid (ch(ch2)16cooh) as a coordination solvent and capping agent, respectively. the size, distribution and shape were...