Simple combined explicit/implicit water model

Abstract

A simple combined water model (SCW model) for the calculation of the hydration free energy is presented. In the frame of the model a solute is placed in the centre of the spherical cavity with explicit water molecules, which are considered at the atomistic level. Rigid wall potential at the boundary of the cavity restricts the moving of the explicit water molecules. Water outside the sphere is considered as the conducting continuum (implicit part of the model). Simulation is performed in the frame of the NVT ensemble (constant number of particles, volume and temperature), density of water is fixed and equal to experimental value 1 g/cm³. The energy of electrostatic interaction of atomic point charges of the explicit water molecules with conducting continuum is calculated analytically by means of the image charges method. It provides high computational efficiency of the SCW model. For the averaging of the calculated thermodynamic and structural values over microstates of the system the thermodynamic integration method is used. The possible using of SCW for the docking problem is discussed.

Keywords:

• Combined water model
• implicit water models
• hydration free energy
• Monte Carlo simulation