Registration Number
0210U006249,
0107U008581
, R & D reports
Title
Theoretical modeling mechanisms of interaction of metal, semiconductor, and dielectric nanoparticles between themselves and with bioactive molecules
popup.stage_title
Head
Lobanov V.V.,
Registration Date
23-06-2010
Organization
Chuiko Institute of Surface Chemistry of NAS of Ukraine
popup.description2
A combined method has been developed of theoretical modeling nanosystems [clusters of metals, dielectrics or semiconductors with biologically active molecules (BAM) adsorbed on their surfaces] in order to elucidate dependences of their macroscopically measured physico-chemical properties on sizes, forms, dimensions, and on microscopic parameters of composing atoms. The complexity of the approach consists in combined use of different variants of quantum chemical procedures, statistic methods (molecular dynamics and Monte-Carlo), and approach of non-local electrostatics. It has been shown within the frameworks of non-local electrostatics that the cell membrane potential Vj (x) is determined by screen properties of electrolytes inside the cell and outside it (the well-known Debye-Huckel approach is used in order to take into account a spatial dispersion in the dielectric functions ?1,3(k) for aqueous solutions of 1-1 type electrolytes), and charge density ?1 on inner and that ?2 on outer membrane surfaces.
Product Description
popup.authors
Ільченко Л.Г.
Загоровський Г.М.
Лобанов В.В.
Сидоренко І.Г.
popup.nrat_date
2020-04-02
