Аннотация:Molecular dynamics of different molecules including peptides and molecular oxygen was studied. Model membranes were bilayers of two types – hydrocarbon (n–tetradecane) and lipid (1–palmitoyl–2–oleyl–phosphatidylcholine). Calculation of membrane dynamics was carried out in NVT and NPT ensembles (at isotropic normal pressure and at anisotropic, taking into account surface tension). Thermostat used was on the base of collisional dynamics (frequency of collisions l0 ps–1, mass of collisional particles 1 amu) and forcefield employed mostly was that of Amber (Amber99). The following adjectives of the membranes were considered: specific surficial area and density of the media, diffusion parameters and parameters of lipid conformation. Also dynamics of molecules at water–membrane interface a nd inside the last one was examined. Application of external linear field enabled consideration of membrane penetration. Structural (micro– and macroscopic) characteristics are found to be in a good agreement with experimental data. Dynamics of molecules at interface are determined by polarity, size and charge ratio. Free energy of transfer of charged molecules from water to membrane correlates with Born energy. Behavior of the molecules at interface indicates their surface-active properties. Studies at different temperatures revealed that hydrophobic effect decreases with increase of temperature.
