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Abstract: In this work, we study the hydration free energies of butane, zwitterionic alanine, valine, serine, threonine, and asparagine, and two neuraminidase inhibitors by means of Monte Carlo (MC) simulation. The solute molecule, represented in the form of distributed multipoles and modified 6–12 potential, was varied from a non-interacting ‘ghost’ molecule to its full potential functions in TIP4P water. Intermediate systems with soft-core solute–solvent interaction potentials are simulated separately and then subjected to Bennett’s Acceptance ratio (BAR) for the free energy calculation. Hydration shells surrounding the solute particles were used to assess the quality of potential functions. [Copyright &y& Elsevier]

Interpolated ab initio potential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. The electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set is required to describe the Rydberg character of the electronic state for molecular configurations which are important for the exchange process. Classical and quantum dynamics calculations on the surfaces are presented. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]