Free energy of solvation of a spherical ion in a force-field water is studied by numerical simulations. The focus is on the linear solvation susceptibility connecting the linear response solvation free energy to the squared ion charge. Spherical hard-sphere solutes, hard-sphere ions, and Kihara solutes (Lennard-Jones modified hard-sphere core) are studied here. The scaling of the solvation susc...

Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors. Here, we propose a new solvation free energy function through the improvement of the solvent-contact model, and test its applicability in estimating the solvation free energies o...

In previous work, one of us calculated the Solvation force of hard ellipsoid fluid with hard Gaussian overlap potential using hard needle wall interaction and non-linear equation proposed by Grimson- Rickyazen. In present work, using density functional theory and extended restricted orientation model, the solvation force of hard ellipsoid fluid in presence of more realistic rod- sphere and rod-...

this study is about complexes of li doped silicon carbide nanotube with thymine and cytosine ingas phase and aqueous solutions. li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by quantum mechanical calculations in gas phase and in water.calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...

NAS21, NAS91 and its derivatives belong to class FabZ inhibitors have been focused to develop better anti-malarial drugs. Library of 17 analogues was designed from NAS21, NAS91 scaffold structure, and NAS75, NAS79 was considered for computational study. Their molecular interactions, binding affinities with FabZ was studied using receptor-centric approaches: glide docking, molecular mechanics us...

We calculate the rate constant for the reaction •H + CH3OH f H2 + CH2OH both in the gas phase and in aqueous solution at 298 K. To accomplish this, we apply two different methods to estimate the electronic energies along the reaction path. First, we use specific reaction parameters (SRP) to mix the exchange and correlation energies in Becke’s adiabatic connection theory (AC-SRP) to optimize the...