To establish a QSAR of anticancer activity for Isatin derivatives, a series of Isatin derivatives were analyzed by principal component analysis, multiple linear regression, partial least squares and multiple nonlinear regression analysis. The authors proposed linear and nonlinear models and...

We review various mechanisms underlying the interaction between biological membranes in their aqueous environment. In the first part we describe van der Waals interactions, derive generally-applicable density functional expressions for solute-mediated interactions with a focus on electrostatic...

A density functional study of hydrogen uptake capacity of multi-functionalized naphthalene with Ti and Li metal atom has been carried out. It is observed that, the naphthalene functionalized with two Ti atoms can interact with total eight hydrogen molecules in which each Ti metal atom interacts...