The method of simulated annealing - application to the study of the structure and dynamics of proteins

Simulated annealing is a calculation method used in both the process of solving the structures of biomolecules , as well as in the modeling of the structure and dynamics of these compounds. This method is a variant of molecular dynamics and as such it involves a classic treatment of the atoms in the system under study . Apply here for additional techniques for better penetration of the system configuration , including increasing the temperature . The influence of amino acid change in the structure of antytrypsynie its microenvironment and the dynamics of the whole protein molecule .

Research in the area of ​​the interface of the lipid membranes of molecular dynamics simulation method

Study of the structure and dynamics of interphase membrane / water in a clean membrane dimirystynowo - phosphatidylcholine ( DMPC ) and membrane mixed DMPC - cholesterol ( Chol ) was carried out using molecular dynamics simulation . The interphase region of the polar groups of lipids and water form an extensive network of connections .

Oriented crystallization of metalloporphyrins: effect of magnetic field and lipid membranes

Tetrafenyloporfirynowy copper complex ( CuTPP ) is associated with the lipid bilayer . Electron paramagnetic resonance spectra (ERP ) oriented films of liquid crystal dimyrystynowej phosphatidylcholine ( DMPC ) -containing CuTPP indicate that the content of ≤ 1 mol % CuTPP molecules CuTPP surface is perpendicular to a membrane surface , while the mol % Cl4 content of the surface is parallel to a membrane surface .

The interaction of cholesterol in the membrane phospholipids of the test by the method of molecular dynamics simulation

5 - ns performed molecular dynamics simulation of the hydrated membrane in the liquid crystal phase formed by dimyrystynowej phosphatidylcholine ( DMPC ) and cholesterol ( Chol ) . The aim of the analysis was to clarify the trajectory obtained the mechanism of the ordering and condensing Chol at the atomic level . Ordering of the hydrocarbon chains in the membrane DMPC - Chol is greater than in pure DMPC membrane . Most are arranged adjacent molecular chains of DMPC and Chol smooth surface .

The Editorial Board
Andrzej Łukaszyk - przewodniczący, Zofia Bielańska-Osuchowska, Szczepan Biliński, Mieczysław Chorąży, Aleksander Koj, Włodzimierz Korochoda, Leszek Kuźnicki, Aleksandra Stojałowska, Lech Wojtczak

Editorial address:
Katedra i Zakład Histologii i Embriologii Uniwersytetu Medycznego w Poznaniu, ul. Święcickiego 6, 60-781 Poznań, tel. +48 61 8546453, fax. +48 61 8546440, email:

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