Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3

Details Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3 Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3

1997-10-18

arxiv.org/abs/physics/9710020v1

J. Phys. Chem. B 101 (1997) 3304 -3310

Physics

Chemical Physics

Latex, no figures included. For reprints send e-mail to authors

Scientific paper

The multicanonical ansatz is used to study variations in the energy landscape of a small peptide, Met-enkephalin, under a change from the ECEPP/2 force field to ECEPP/3. Local minima with energies up to 5 kcal/mol higher than the global minima are sampled and classified according to H-bridges and backbone angles. The distribution and relative weight for various temperatures of the minima are calculated and compared for the two force fields. We demonstrate that while there are small differences in the energy landscape our results at relevant temperatures are robust under changes between ECEPP/2 to ECEPP/3.

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