The paper presents a brief overview of how to describe the effects of the polar environment in the molecular dynamics simulations bioukładów. Discussed in greater detail: (1) scaling electrostatic interactions, (2) the potential of solvation, (3) the effect of polarization of the solvent, and (4) inclusion of explicit water molecules. Given the theoretical basis for methods and possible areas of applications. The sequence corresponds to discuss methods of increasing complexity in parallel with their computational demands.

CD39 ( NTPDaza 1 ) ? ektoenzym , present in the endothelium and blood cells , plays an important role in the regulation of coagulation , inflammation , and angiogenesis. As a result of the hydrolysis occurs CD39 extracellular ATP and ADP , and consequently to modulate the function of the P2 purinergic receptors . Tri- and diphosphate nucleoside cells induce phenomena as diverse as proliferation, differentiation , chemotaxis or release of cytokines .