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Résumé:

The quality of the results of computational treatment of complex systems depends crucially on the quality of the interaction potentials used. When modeling non-rigid molecules an essential difficulty resides in the correct accounting for all energies related to internal (conformational) degrees of freedom. Of particular importance is to avoid over- or under-counting of non-bonded intramolecular van der Waals and electrostatic interactions between close neighbors that are chemically bonded. In many force fields (e.g. CHARMM) 1-4 non-bonded interactions are scaled down by the use of the so-called scaling factor (SF). Typically, this scaling factor is assumed to be universal (and of the order of 0.5). In this talk, we study this universality hypothesis by comparing computational and experimental melting temperatures of alkane monolayers adsorbed on a solid graphite surface. Three alkanes (C6, C12, C24) of different lengths (7-30 Å) have been analyzed using an all-atom representation, standard CHARMM parameters, and various SF’s. We show that the scaling parameter has no universal value but it changes as a function of the molecular backbone length.