β Scribed by Dafna Scharf; Joshua Jortner; Uzi Landman
No coin nor oath required. For personal study only.
The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na+ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and with SCF CI calculations for NaCl-.
π SIMILAR VOLUMES
## Abstract Various quantum mechanical/molecular mechanical (QM/MM) geometry optimizations starting from an xβray crystal structure and from the snapshot structures of constrained molecular dynamics (MD) simulations have been performed to characterize two dynamically stable active site structures o
## Abstract We have run several molecular dynamics (MD) simulations on zincβcontaining phosphotriesterase (PTE) with two bound substrates, sarin and paraoxon, and with the substrate analog diethyl 4βmethylbenzylphosphonate. A standard nonbonded model was employed to treat the zinc ions with the com
The potent neuromuscular blocker, gallamine, possesses three chemically eqbivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial st