On de modelling of solvent mean force potentials. From liquid argon to solvated macrmolecules.

One of the major problems in computer simulations of solvated macromolecules, like proteins in an aqueous environment, is the treatment of the solvent. The solvent influences the
structural, thermodynamical and dynamical properties of the macromolecule considerably. The calculation of the interactions between the protein atoms and the atoms of the solvent (the so-called non-bonded interactions) are computationally very demanding, certainly if one performs a dynamical simulation of the solvated macromolecule. If the solvent is polar (like water or an electrolyte), the treatment of the solvent is even more difficult due to the long range
nature of electrostatic interactions. ...

Zie: General introduction

General introductlon

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