Zobrazeno 1 - 10
of 123
pro vyhledávání: '"Hansmann, U."'
Publikováno v:
J. Comp. Chem., 28 (2007) 2538
We describe a three-stage procedure to analyze the dependence of Poisson Boltzmann calculations on the shape, size and geometry of the boundary between solute and solvent. Our study is carried out within the boundary element formalism, but our result
Externí odkaz:
http://arxiv.org/abs/0711.4084
We investigate the relation between backbone and side-chain ordering in a small protein. For this purpos e we have performed multicanonical simulations of the villin headpiece subdomain HP-36, an often used to y model in protein studies. Concepts of
Externí odkaz:
http://arxiv.org/abs/0711.4090
Publikováno v:
J. Chem. Phys. 125 (2006) 164902
We report results from multicanonical simulations of polyglutamic acid chains of length of ten residues. For this simple polypeptide we observe a decoupling of backbone and side-chain ordering in the folding process. While the details of the two tran
Externí odkaz:
http://arxiv.org/abs/0711.4088
Publikováno v:
J. Chem. Phys., 126 (2007) 204307
Using multicanonical simulations, the authors study the effect of charged end groups on helix formation in alanine based polypeptides. They confirm earlier reports that neutral polyalanine exhibits a pronounced helix-coil transition in gas phase simu
Externí odkaz:
http://arxiv.org/abs/0711.4087
Publikováno v:
Physical Chemistry Chemical Physics, (2006) 5515
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form the basis o
Externí odkaz:
http://arxiv.org/abs/0711.4092
Autor:
Trebst, S., Hansmann, U. H. E.
Publikováno v:
Eur. Phys. J. E 24, 311 (2007).
We describe optimized parallel tempering simulations of the 46-residue B-fragment of protein A. Native-like configurations with a root-mean-square deviation of approximately 3A to the experimentally determined structure (Protein Data Bank identifier
Externí odkaz:
http://arxiv.org/abs/0711.3830
Publikováno v:
Springer Proceedings in Physics, Volume 115, Eds. D.P. Landau, S.P. Lewis, and H.-B. Schuettler (2007).
Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be used to study the equilibrium beha
Externí odkaz:
http://arxiv.org/abs/cond-mat/0606005
Autor:
Peng, Y., Hansmann, U. H. E.
Publikováno v:
Biophysical Journal vol. 82 (2002) 3269-3276
Helix-coil transitions in poly-alanine molecules of length 10 are studied by multicanonical Monte Carlo simulations. The solvation effects are included by either a distance-dependent dielectric permittivity or by a term that is proportional to the so
Externí odkaz:
http://arxiv.org/abs/physics/0202034
Autor:
Wille, Luc T., Hansmann, U. H. E.
Publikováno v:
Phys. Rev. Lett. 88 (2002) 068105
We introduce a novel heuristic global optimization method, energy landscape paving (ELP), which combines core ideas from energy surface deformation and tabu search. In appropriate limits, ELP reduces to existing techniques. The approach is very gener
Externí odkaz:
http://arxiv.org/abs/physics/0201054
Publikováno v:
Int.J.Mol.Sci. vol.3 (2002) 17-29
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 transition in alanine-based peptides.
Comment: Accepted for publi
Comment: Accepted for publi
Externí odkaz:
http://arxiv.org/abs/cond-mat/0201498