A new method is presented to quantitatively estimate and graphically display the propensity of nonpolar groups to bind at the surface of proteins. It is based on the calculation of the binding energy, i.e., van der Waals interaction plus protein electrostatic desolvation, of a nonpolar probe sphere rolled over the protein surface, and on the color coding of this quantity on a smooth molecular s...

We describe a simple experimental approach for delivering self-assembled monolayers (SAMs) of octadecylphosphonic acid (OPA) on many oxide surfaces using a nonpolar medium with a dielectric constant around 4 (e.g., trichloroethylene). This approach readily results in the formation of full-coverage OPA SAMs on a wide variety of oxide surfaces including cleaved mica, Si wafer, quartz, and aluminu...

We have constructed a group contribution method for estimating Kováts retention indices by using observed data from a set of diverse organic compounds. Our database contains observed retention indices for over 35,000 different molecules. These were measured on capillary or packed columns with polar and nonpolar (or slightly polar) stationary phases under isothermal or nonisothermal conditions. ...

In this work, the existence of a global minimizer for the previous Lagrangian formulation of nonpolar solvationmodel proposed in [1] has been proved. One of the proofs involves a construction of a phase field model that converges to the Lagrangian formulation. Moreover, an Eulerian formulation of nonpolar solvationmodel is proposed and implemented under a similar parameterization scheme to that...

We report the holographic photopatterning of a microemulsion with a formamide polar phase and an acrylate monomer-containing nonpolar phase to produce polymer structures with periodic nanoscale porosity. Formamide is a highly polar solvent that forms well dispersed, nonaqueous emulsion droplets within the monomer-containing nonpolar phase before holographic patterning. Photochemically initiated...

The conformations of three cholate foldamers and one molecular basket were studied by fluorescence and NMR spectroscopy. In nonpolar solvents (e.g., hexane/ethyl acetate or ethyl acetate) mixed with a small amount of a polar solvent (e.g., alcohol or DMSO), the cholate oligomer folded into a helix with the hydrophilic faces of the cholates turned inward. Folding created a hydrophilic nanocavity...

R ecent evidence supplies new insights regarding the two universal effects of inhaled anesthetics: 1) immobility in response to a noxious stimulus and 2) amnesia. We hypothesize that these two effects result from actions at separate molecular and anatomic sites and that they are produced by different mechanisms. We propose that inhaled anesthetics cause immobility in response to noxious stimuli...

Implicit solvation models are popular alternatives to explicit solvent methods due to their ability to "pre-average" solvent behavior and thus reduce the need for computationally-expensive sampling. Previously, we have demonstrated that Poisson-Boltzmann models for polar solvation and integral-based models for nonpolar solvation can reproduce explicit solvation forces in a low-charge density pr...

We report on the electric field dependent carrier dynamics and optical absorption in nonpolar a-plane GaN-based quantum heterostructures grown on r-plane sapphire, which are surprisingly observed to be opposite to those polar ones of the same materials system and similar structure grown on c-plane. Confirmed by their time-resolved photoluminescence measurements and numerical analyses, we show t...