4 papers · 1 filter
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,…