The review presents research activities aimed at better understanding of the effects of salt ions on biological processes (protein salting out/in, protein denaturation, enzymatic activity, processes in biological membranes, and radiation damage to DNA) using molecular simulations in close contact with the experiment.
- MeSH
- biochemické jevy fyziologie genetika MeSH
- biofyzikální jevy fyziologie genetika MeSH
- buněčná membrána * fyziologie genetika chemie MeSH
- interakce elementárních částic MeSH
- ionizující záření MeSH
- iontová výměna * MeSH
- koncentrace vodíkových iontů MeSH
- molekulární modely MeSH
- peptidy * fyziologie genetika MeSH
- počítačová simulace MeSH
- poškození DNA účinky záření MeSH
- simulace molekulární dynamiky * MeSH
- soli chemie MeSH
- transport elektronů MeSH
- Publikační typ
- práce podpořená grantem MeSH
Water is a strange substance with a very unusual behavior. Given its importance and omnipresence it is surprising how much we still do not know structural and dynamic properties of water at the molecular level. The review starts with describing in detail the molecular structure of water. Based on this picture of water with atomic resolution, most notorious myths concerning water are discussed, such as polywater, water memory, and cold fusion. The review concludes with several water puzzles, which have not been fully solved yet. These problems concern the number of hydrogen bonds per water molecule in the liquid state, possible connections between supercooled water and amorphous solid water, and interfacial properties of water and aqueous electrolytes.
The surfaces of aqueous solutions are traditionally viewed as devoid of inorganic ions. Molecular simulations and surface-selective spectroscopic techniques show, however, that large polarizable anions and hydronium cations can be found (and even enhanced) at the surface and are involved in chemistry at the air/water interface. Here, we review recent studies of ions at the air/water interface and compare from this perspective water with other polar solvents. For water, we focus in particular on the surface behavior of its ionic product (i.e., hydronium and hydroxide ions). We also investigate the feasibility of dielectric models for the description of the protein/water interface, in analogy to the air/water interface. Little correlation is found between these two interfaces in terms of ion segregation. Therefore, we suggest a local model of pairing of ions from the solution with charged and polar groups at the protein surface. We also describe corresponding results of experimental studies on aqueous model systems.
