Adequate sampling of conformation space remains challenging in atomistic simulations, especially if the solvent is treated explicitly. Implicit-solvent simulations can speed up conformational sampling significantly. We compare the speed of conformational sampling between two commonly used methods of each class: the explicit-solvent particle mesh Ewald (PME) with TIP3P water model and a popular ...

A series of diazoaminobenzene derivatives (seven) in which the substituents have a wide range of electronic characters are set out to understand the involvement of the substituent identity in controlling the changes in their electronic absorption spectra. The interactions between the diazoamino group and the different groups account for some spectral shifts. The UV-vis spectrum of each compound...

The detailed mechanisms of the hydrolysis of carbonyl sulfide (OCS) by nucleophilic water and hydroxide ion in both the gas phase and bulk water solvent have been investigated using density functional theory. Various reaction channels on the potential surface have been identified. The thermodynamic results demonstrate that the hydrolysis of OCS by nucleophilic water and hydroxide ion should pro...

An alternative derivation of Brownian motion is presented. Instead of supplementing the linearized Navier-Stokes equations with a fluctuating force, we directly assume a Gaussian action functional for solvent velocity fluctuations. Solvating a particle amounts to expelling the solvent and prescribing a boundary condition to the solvent on the interface that is shared with the solute. We study t...

The cell's cytoplasm is crowded by its various molecular components, resulting in a limited solvent capacity for the allocation of new proteins, thus constraining various cellular processes such as metabolism. Here we study the impact of the limited solvent capacity constraint on the metabolic rate, enzyme activities, and metabolite concentrations using a computational model of Saccharomyces ce...

Solvent-induced enantioselectivity reversal is a rarely reported phenomenon in porous homochiral materials. Similar behavior has been studied chiral high performance liquid chromatography, where minor modifications to the mobile phase can induce elution order of two enantiomers on stationary column. We report first instance solvent-induced metal organic framework. Further, we highlight complex ...

The COnductor-like Screening MOdel of solvent-solute interactions of Klamt and Schüürmann, COSMO, at the semiempirical AM1 level of MO calculations, augmented by limited singles and doubles configuration interaction, proves useful for the study of solvent induced shifts of fluorescence spectra. Optimization of geometry of ground S0 and excited S1 states for each solvent separately provides esti...

The solvent displacement method involves three main steps to obtain nanoparticles: dissolution of both the polymer and the drug into a solvent, mixing of the obtained solution with the anti-solvent, and elimination of the solvent through evaporation. 1 Mixing leads to rapid diffusion of the solvent into the anti-solvent and spontaneous particle formation. Particle formation is extremely rapid a...

We have achieved highly localized control of pattern formation in two-dimensional nanoparticle assemblies by direct modification of solvent dewetting dynamics. A striking dependence of nanoparticle organization on the size of atomic force microscope-generated surface heterogeneities is observed and reproduced in numerical simulations. Nanoscale features induce a rupture of the solvent-nanoparti...