5 papers
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…
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,…
Prediction of Peptide Conformation by the Multicanonical Algorithm
Ulrich H. E. Hansmann, Yuko Okamoto
We test the effectiveness of the multicanonical algorithm for the tertiary structure prediction of peptides and proteins. As a simple example we study Met-enkephalin. The lowest-en…