Abstract The energy profiles for ring opening of representative type B mesoionic 2,3-diphenyl-1,2,3,4-tetrazolium-5-olates, -thiolates, -aminides and –methylides alternative recyclisation pathways are investigated using ab initio MP2 calculations. energetics initial found to be comparable all systems, but the tetrazolium-5-olates anomalous in that no reaction pathway is accessible. influence so...

Simulations of simple solutes (charged and uncharged spheres) in model water have been performed in order to elucidate aspects of solvation in water at ambient and supercritical states. The variation of solvation entropy as a function of solute charge has been used to investigate hydrophobic and hydrophilic ordering and the structure-making and structurebreaking effects of ions. Simulations wit...

Excited state proton transfer (ESPT) in biologically relevant organic molecules in aqueous environments following photoexcitation is very crucial as the reorganization of polar solvents (solvation) in the locally excited (LE) state of the organic molecule plays an important role in the overall rate of the ESPT process. A clear evolution of the two photoinduced dynamics in a model ESPT probe 1-n...

In this paper, we study the selectivity of the potassium channel KcsA by a recently developed image-charge solvation method(ICSM) combined with molecular dynamics simulations. The hybrid solvation model in the ICSM is able to demonstrate atomistically the function of the selectivity filter of the KcsA channel when potassium and sodium ions are considered and their distributions inside the filte...

Effects of temperature and percentage of organic modifier were studied on retention and selectivity in RP-HPLC using solvation parameter model. The system constants were determined by multiple linear regression analysis from experimental values in the retention factor for a group of different solutes with known descriptors by computer using the program SPSS/PC. The experimental results showed t...

Herein we report the screening of 9405 ionic liquids for plastic dissolution using continuum solvation model (COMSO-RS) and results are validated with experiments.

Solvation is essential for protein activities. To study internal solvation of protein, site-directed mutagenesis is applied. Intrinsic fluorescent probe, tryptophan, is inserted into desired position inside protein molecule for ultrafast spectroscopic study. Here we review this unique method for protein dynamics researches. We introduce the frontiers of protein solvation, site-directed mutagene...

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organ...

Gas to aqueous phase standard state (1 atm→1 mol/L; 298.15 K) free energies of solvation (ΔG°solv) were calculated for a range of neutral and ionic inorganic and organic compounds using various levels and combinations of Hartree-Fock and density functional theory (DFT) and composite methods (CBSQ//B3, G4MP2, and G4) with the IEFPCM-UFF, CPCM, and SMD solvation models in Gaussian 09 (G09). For a...

This paper applies the Bayesian Model Averaging statistical ensemble technique to estimate small molecule solvation free energies. There is a wide range of methods available for predicting solvation free energies, ranging from empirical statistical models to ab initio quantum mechanical approaches. Each of these methods is based on a set of conceptual assumptions that can affect predictive accu...