Results from extensive 70 ns all-atom molecular dynamics simulations of catechol-O-methyltransferase (COMT) enzyme are reported. The simulations were performed with explicit TIP3P water and Mg2+ ions. Four different crystal structures of COMT, with and without different ligands, were used. These simulations are among the most extensive of their kind and as such served as a stability test for su...

The diffusion constant of TIP5P @J. Chem. Phys. 112, 8910 ~2000!#, the recently developed five-site rigid nonpolarizable model of liquid water that significantly improves the description of water’s density anomaly, has been calculated at a range of temperatures between 225 °C and 75 °C and pressures between 1 atm and 3000 atm. The diffusion constant, in units of 10 cm/s, for TIP5P water at 25 °...

We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces polarized by external fields. The dielectric constant (susceptibility) of the interface is defined by exact linear-response equations involving correlations of statistically fluctuating interface polarization and the Coulomb interaction energy...

By the virtual screening method we have screened out Dihydrochalcone as a top-lead for the Alzheimer's disease using the database of about 32364 natural compounds. The binding affinity of this ligand to amyloid beta (Aβ) fibril has been thoroughly studied by computer simulation and experiment. Using the Thioflavin T (ThT) assay we have obtained the inhibition constant IC50 μM. This result is in...