Biomedical subjects

Bernd A Berg

Publications and source records attributed to Bernd A Berg.

6 recordsLinked to original sources

PubMed2004

Metropolis simulations of Met-Enkephalin with solvent-accessible area parametrizations.

We investigate the solvent-accessible area method by means of Metropolis simulations of the brain peptide Met-Enkephalin at 300 K. For the energy function ECEPP/2 nine atomic solvation parameter (ASP) sets are studied. The simulations are compared with one another, with simulations with a distance dependent electrostatic permittivity epsilon(r), and with vacuum simulations (epsilon=2). Parallel tempering and the biased Metropolis techniques RM1 are employed and their performance is evaluated. The measured observables include energy and dihedral probability densities, integrated autocorrelation times, and acceptance rates. Two of the ASP sets turn out to be unsuitable for these simulations. For all other systems selected configurations are minimized in the search for global energy minima, which are found for vacuum and the epsilon(r) system, but for none of the ASP models. Other observables show a remarkable dependence on the ASPs. In particular, we find three ASP sets for which the autocorrelations at 300 K are considerably smaller than those for vacuum simulations.

Journal Article↗

PubMed2003

Multioverlap simulations for transitions between reference configurations.

We introduce a procedure to construct weight factors, which flatten the probability density of the overlap with respect to some predefined reference configuration. This allows one to overcome free-energy barriers in the overlap variable. Subsequently, we generalize the approach to deal with the overlaps with respect to two reference configurations so that transitions between them are induced. We illustrate our approach by simulations of the brain peptide Met-enkephalin with the ECEPP/2 (Empirical Conformational Energy Program for Peptides) energy function using the global-energy-minimum and the second lowest-energy states as reference configurations. The free energy is obtained as functions of the dihedral and the root-mean-square distances from these two configurations. The latter allows one to identify the transition state and to estimate its associated free-energy barrier.

Journal Article↗

PubMed2003

Metropolis importance sampling for rugged dynamical variables.

A funnel transformation is introduced, which acts recursively from higher towards lower temperatures. It biases the a priori probabilities of a canonical or generalized ensemble Metropolis simulation, so that they zoom in on the global energy minimum, if a funnel exists indeed. A first, crude approximation to the full transformation, called rugged Metropolis one (RM1), is tested for Met-Enkephalin. At 300 K the computational gain is a factor of 2 and, due to its simplicity, RM1 is well suited to replace the conventional Metropolis updating for these kinds of systems.

Algorithms↗

PubMed2002

Overlap distribution of the three-dimensional Ising model.

We study the Parisi overlap probability density P(L)(q) for the three-dimensional Ising ferromagnet by means of Monte Carlo (MC) simulations. At the critical point, P(L)(q) is peaked around q=0 in contrast with the double peaked magnetic probability density. We give particular attention to the tails of the overlap distribution at the critical point, which we control over up to 500 orders of magnitude by using the multioverlap MC algorithm. Below the critical temperature, interface tension estimates from the overlap probability density are given and their approach to the infinite volume limit appears to be smoother than for estimates from the magnetization.

Journal Article↗

PubMed2002

Functional form of the Parisi overlap distribution for the three-dimensional Edwards-Anderson Ising spin glass.

Recently, it has been conjectured that the statistics of extremes is of relevance for a large class of correlated systems. For certain probability densities this predicts the characteristic large x falloff behavior f(x) approximately exp(-ae(x)), a>0. Using a multicanonical Monte Carlo technique, we have measured the Parisi overlap distribution P(q) for the three-dimensional Edward-Anderson Ising spin glass at and below the critical temperature We find that a probability distribution related to extreme-order statistics gives an excellent description of P(q) over about 80 orders of magnitude.

Journal Article↗

PubMed2002

Efficiency of the multicanonical simulation method as applied to peptides of increasing size: the heptapeptide deltorphin.

The advantage of the multicanonical (MUCA) simulation method of Berg and coworkers over the conventional Metropolis method is in its ability to move a system effectively across energy barriers thereby providing results for a wide range of temperatures. However, a MUCA simulation is based on weights (related to the density of states) that should be determined prior to a production run and their calculation is not straightforward. To overcome this difficulty a procedure has been developed by Berg that calculates the MUCA weights automatically. In a previous article (Yaşar et al. J Comput Chem 2000, 14, 1251-1261) we extended this procedure to continuous systems and applied it successfully to the small pentapeptide Leu-enkephalin. To investigate the performance of the automated MUCA procedure for larger peptides, we apply it here to deltorphin, a linear heptapeptide with bulky side chains (H-Tyr(1)-D-Met(2)-Phe(3)-His(4)-Leu(5)-Met(6)-Asp(7)-NH(2)). As for Leu-enkephalin, deltorphin is modeled in vacuum by the potential energy function ECEPP. MUCA is found to perform well. A weak second peak is seen for the specific heat, which is given a special attention. By minimizing the energy of structures along the trajectory it is found that MUCA provides a good conformational coverage of the low energy region of the molecule. These latter results are compared with conformational coverage obtained by the Monte Carlo minimization method of Li and Scheraga.

Amino Acid Sequence↗