9 papers
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…
The Folding Funnel Landscape of the Peptide Met-enkephalin
U. H. E. Hansmann, Y. Okamoto, J. Onuchic
We study the free energy landscape of the small peptide Met-enkephalin. Our data were obtained from a generalized-ensemble Monte Carlo simulation taking the interactions among all…
Tertiary structure prediction of C-peptide of ribonuclease A by multicanonical algorithm
Ulrich H. E. Hansmann, Yuko Okamoto
We have performed multicanonical Monte Carlo simulations of C-peptide of ribonuclease A. It is known by CD and NMR experiments that this peptide has high alpha-helix content in aqu…
Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3
Frank Eisenmenger, Ulrich H. E. Hansmann
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 mini…
Numerical Comparisons of Three Recently Proposed Algorithms in the Protein Folding Problem
Ulrich H. E. Hansmann, Yuko Okamoto
We compare numerically the effectiveness of three recently proposed algorithms, multicanonical simulations, simulations in a 1/k-ensemble, and simulated tempering for the protein f…
Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble
Ulrich H. E. Hansmann, Yuko Okamoto, Frank Eisenmenger
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin,…