Statistical physics meets biochemistry: Wang-Landau sampling of the HP model of protein folding

Autor: David P. Landau, Thomas Wüst, Alfred C.K. Farris

Publikováno v: American Journal of Physics. 87:310-316

We describe a minimalistic model of a protein undergoing folding into its native (ground) state. This HP protein model is composed of a lattice polymer with two types of monomers: hydrophobic (H) and polar (P). The specific sequence of the two types

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4a5b0ce1cfd791d54b2178e2e2cb663c
https://doi.org/10.1119/1.5093292

SPHN - The BioMedIT Network: A Secure IT Platform for Research with Sensitive Human Data

Autor: Diana, Coman Schmid, Katrin, Crameri, Sabine, Oesterle, Bernd, Rinn, Thierry, Sengstag, Heinz, Stockinger, Thomas, Wüst

Publikováno v: Studies in health technology and informatics. 270

The BioMedIT project is funded by the Swiss government as an integral part of the Swiss Personalized Health Network (SPHN), aiming to provide researchers with access to a secure, powerful and versatile IT infrastructure for doing data-driven research

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::a2596e6b23b6c789f1461f17a0d322ef
https://pubmed.ncbi.nlm.nih.gov/32570566

Crambin Homologues in the H0P Lattice Model

Autor: Alfred C.K. Farris, David P. Landau, Thomas Wüst, Zewen Zhang, Guangjie Shi

Publikováno v: Journal of Physics: Conference Series, 1290 (1)

To compare folding behavior among lattice proteins which have similar corresponding structures in nature, Crambin homologues are tested in the semi-flexible H0P lattice model using replica-exchange Wang-Landau sampling. Our simulation shows that, at

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d88e9302dc543f846619551b2b5b0e8b

Universality behaviour for polarity formation in channel-type inclusion compounds

Autor: Athanasios Batagiannis, Thomas Wüst, Jürg Hulliger

Publikováno v: Batagiannis, Athanasios; Wüst, Thomas; Hulliger, Jürg (2009). Universality behaviour for polarity formation in channel-type inclusion compounds. Journal of mathematical chemistry, 45(4), pp. 882-883. Springer Netherlands 10.1007/s10910-008-9469-1
Batagiannis, Athanasios; Wüst, Thomas; Hulliger, Jürg (2009). Universality behaviour for polarity formation in channel-type inclusion compounds. Journal of mathematical chemistry, 45(4), pp. 869-881. Bussum: Springer Netherlands 10.1007/S10910-008-9433-0

A statistical investigation based on a Markov chain theory of polarity formation applied to channel-type inclusion compounds loaded with both dipolar A–π–D and non-polar N–π–N (N: A or D) guests is presented. The key parameters effecting po

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aecac0869342c1d2ebf5820237e9bedb
http://doc.rero.ch/record/319578/files/10910_2008_Article_9433.pdf

Effects of Stiffness on Low Energy States in a Lattice Protein Model for Crambin

Autor: David P. Landau, Thomas Wüst, Guangjie Shi, Alfred C.K. Farris

Publikováno v: Journal of Physics: Conference Series, 1012 (1)

Many studies inspired by the HP lattice protein model have helped to confirm the importance of the hydrophobic "driving force" during folding. Unfortunately, the high level of coarse-graining inherent to this model leads to significant limitations; r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf926d7b941ca9eee5a27ac8186d40a1