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physics.chem-ph1998
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…
physics.chem-ph1997
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…
physics.chem-ph1997
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,…