Аннотация:The paper gives an overview of approaches for applying molecular dynamics (MD) simulations to study of membranes and biomembrane systems developed at the Department of Bioengineering of the Biological Faculty. With reference to dynamic approaches to molecular modeling and design of complex structures the following is discussed: biomembranes dynamics, direct in silico free energy calculations. Diffusion phenomena in membrane structures are surveyed; procedure of determination of aminoacid residues hydrophobicity at the phase boundary is discussed. Methods for free energy estimates through molecular dynamics simulations are discussed.
