Medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. Typically medicinal chemists use the moststraightforward ways to prepare compounds. The validation of any design project comes from thebiological testing.Studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...

Motivated by quantum mechanics and geometric optics, it is a long-standing problem whether the length spectrum of a compact Riemannian manifold can be recovered from its Laplace spectrum. One route to proving that the length spectrum depends on the Laplace spectrum is by computing the singular support of the trace of the corresponding wave group. Indeed, it is well-known that the singular suppo...

In this study, two naturally occurred chromone derivatives obtained from Cassia nomame which are recently entered the literature, have been investigated computationally for their potential antiviral activity against SARS-CoV-2. first part of DFT calculations were performed on compounds. part, geometry optimizations, frequency analyses, molecular electrostatic map calculations, frontier orbital ...

Supramolecule self assembly polyamidoamine (PAMAM) dendrimer refers to the chemical systems made up of a discrete number of assembled molecular subunits or components. These strategies involve the covalent assembly of hierarchical components reactive monomers, branch cells or dendrons around atomic or molecular cores according to divergent/convergent dendritic branching principles, systematic f...

the virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. the intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. in this study, the second virial coefficients have been calculated for n2, co and ...

Abstract We study the statistical mechanics for quantum scalar fields under the multiparameter rotating black hole spacetime in arbitrary D dimensions. The method of analysis is general in the sense that the metric does not depend on the explicit black hole solutions. The generalized Stefan-Boltzmann’s law for the scalar field is derived by considering the allowed energy region properly. Then t...

We use the functional integral technique of Edwards and Lenard [1] to solve the statistical mechanics of a one dimensional Coulomb gas with boundary interactions leading to surface charging. The theory examined is a one dimensional model for a soap film. Finite size effects and the phenomenon of charge regulation are studied. We also discuss the pressure of disjunction for such a film. Even in ...