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Solution effects and the order of the helix-coil transition in polyalanine
Yong Peng, Ulrich H. E. Hansmann, Nelson A. Alves
We study helix-coil transitions in an all-atom model of polyalanine. Molecules of up to length 30 residues are investigated by multicanonical simulations. Results from two implicit…
Helix Formation and Folding in an Artificial Peptide
Nelson A. Alves, Ulrich H. E. Hansmann
We study the relation between -helix formation and folding for a simple artificial peptide, Ala-Gly-Ala. Our data rely on multicanonical Monte Carlo simulation…
Solvation model dependency of helix-coil transition in polyalanine
Y. Peng, U. H. E. Hansmann
Helix-coil transitions in poly-alanine molecules of length 10 are studied by multicanonical Monte Carlo simulations. The solvation effects are included by either a distance-depende…
Global Optimization by Energy Landscape Paving
Luc T. Wille, U. H. E. Hansmann
We introduce a novel heuristic global optimization method, energy landscape paving (ELP), which combines core ideas from energy surface deformation and tabu search. In appropriate…
Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems
Nelson A. Alves, U. H. E. Hansmann, Y. Peng
We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural…