Daunomycin (or daunorubicin) is a well known anti-cancer agent. It is an anthracycline antibiotic. The use of daunomycin against neoplasms is limited due to its severe cardiotoxicity. The cytotoxicity of daunomycin can be minimized by linking it to an affinity tag. In this report, the Molecular Structure, Binding Energy (BE), Dipole Moment (DM), Gibbs Free Energy of Solvation (ΔG (solvation)) a...

We construct a variational explicit-solute implicit-solvent model for the solvation of molecules. Central in this model is an effective solvation free-energy functional that depends solely on the position of solute-solvent interface and solute atoms. The total free energy couples altogether the volume and interface energies of solutes, the solute-solvent van der Waals interactions, and the solu...

The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic...

Considering the influences of electrostatic potential Phi upon the change of solute charge distribution deltarho and rho upon the change deltaPhi at the same time, a more reasonable integral formula of dG = (1/2) integral (V) (rhodeltaPhi + Phideltarho)dV is used to calculate the change of the electrostatic free energy in charging the solute-solvent system to a nonequilibrium state, instead of ...

A novel method for fast and accurate evaluation of the generalized Born radii in macromolecular solvation electrostatics calculations is proposed, based on the solvent accessibility of the first two solvation layers around an atom. The reverse generalized Born radii calculated by the method have correlation coefficient of 98.7% and RMSD of 0.031 A(-1) with the values obtained using a precise bu...

Stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (CNTs) complexes in water were studied using density functional theory (DFT) calculations. Two attachments namely the sidewall- and tip-attachments are considered for the model constructions. Calculations of the total electronic energy (Et) and ...