This communication reports a new technology platform that advantageously combines organic solvent nanofiltration (a newly emerging technology capable of molecular separations in organic solvents) with solution phase peptide synthesis-Membrane Enhanced Peptide Synthesis (MEPS).

A unique coarse-grained modeling scheme that combines a systematic, solvent-free multiscale coarse-graining algorithm for a complex macromolecule with an existing coarse-grained solvent model is proposed. We show that this procedure efficiently and reliably describes the interactions for complex macromolecules, using the specific example of dendrimers binding phenanthrenes in water. The experim...

A set of general questions about the thermodynamics of ionic processes in non—aqueous solutions and their dependence on composition and external conditions is discussed; thermodynamic approaches for ascertaining the role of a solvent, thermodynamic characteristics of solvation, methods of definition of standard thermodynamic characteristics, properties of non— aqueous solutions at lowered tempe...

We have investigated the absorption and emission spectrum of 5-hydroxyindole in the gas phase and in various solvents. 5-Hydroxyindole is the fluorophore of the non-natural amino acid 5-hydroxytryptophan, which has attracted recent interest as a novel intrinsic probe for protein structure, dynamics, and function. Gas-phase and implicit solvent calculations were performed with multiconfiguration...

Self-consistent field theory is used to study the self-assembly of a triblock copolymer melt. Two different external factors (temperature and solvent) are shown to affect the self-assembly. Either one or two-step self-assembly can be found as a function of temperature in the case of a neat triblock melt, or as a function of increasing solvent content (for non-selective solvents) in the case of ...

Purpose: To prepare, using non-solvent addition technique, diclofenac sodium-ethylcellulose microparticles with modified drug release properties. Methods: Microparticles were prepared by non-solvent addition phase separation method and characterized by micromeritics, scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), x-ray diffraction (XRD), dissolution test and...

in the present work, dft calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using b3lyp/6-311++g** calculations. inaddition, molecular parameters, ir frequencies and relative energies are extracted for alltautomers. the existence of aromatic ring, keto tautomer (versus enol tautomer), n-h bond(versus c-h bond) and c=n double bond (versus n...

Proton transfer rates and mechanisms are studied in mesoscopic, liquid-state, molecular clusters. The proton transfer occurs in a protonion complex solvated by polar molecules comprising the cluster environment. The rates and mechanisms of the reaction are studied using both adiabatic and non-adiabatic molecular dynamics. For large molecular clusters, the proton-ion complex resides primarily on...