Y. Levy et Om. Becker, EFFECT OF CONFORMATIONAL CONSTRAINTS ON THE TOPOGRAPHY OF COMPLEX POTENTIAL-ENERGY SURFACES, Physical review letters, 81(5), 1998, pp. 1126-1129
The extent to which structural modifications affect the topography of
complex molecular energy landscapes is largely unknown. Through quanti
tative mapping of the potential energy surfaces of two related hexapep
tides, we find that a conformational constraint can completely alter t
he character of the molecular energy landscape. The linear peptide exh
ibits a single-funnel potential topography, while its cyclic analog ex
hibits a shallow energy landscape with competing basins and unevenly d
istributed roughness.