Lev Sarkisov

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We employ coarse-grained molecular dynamics simulations to understand why certain interaction patterns on the surface of a nanoparticle promote its translocation through a lipid membrane. We demonstrate that switching from a random, heterogeneous distribution of hydrophobic and hydrophilic areas on the surface of a nanoparticle to even, homogeneous patterns(More)
One of the strategic goals of the modern automobile manufacturing industry is to replace gasoline and diesel with alternative fuels such as natural gas. In this report, we elucidate the desired characteristics of an optimal adsorbent for gas storage. The U.S. Department of Energy has outlined several requirements that adsorbents must fulfill for natural gas(More)
Molecularly imprinted polymers (MIPs) offer a unique opportunity to significantly advance volatile organic compound (VOC) sensing technologies and a number of other applications. However, the development of these applications using MIPs has been hindered by poor understanding of the microstructure of MIPs, geometry of binding sites, and the details of(More)
Structures of four molecular squares based on rhenium coordination chemistry have been characterized in the solution phase using pair distribution function (PDF) analyses of wide-angle X-ray scattering measured to better than 1 A spatial resolution. In this report we have focused, in particular, on a comparison of structures for pyrazine- and(More)
Many chromone derivatives, which form a group of the flavonoids, have multifunctional regulatory activities at different stages of the development of allergic responses, i.e. at the immunological, pathochemical, and pathophysiological levels [5, 79]. The absence of extensive data on the mechanisms of action of many particular chromone derivatives hinders(More)
Polymerization in the presence of templates, followed by their consequent removal, leads to structures with cavities capable of molecular recognition. This molecular imprinting technology has been employed to create porous polymers with tailored selectivity for adsorption, chromatographic separations, sensing, and other applications. Performance of these(More)
Molecular templating offers the possibility of porous materials whose selectivity rivals the molecular recognition observed in nature. The design of templated materials requires a molecular understanding of the templating effect on the material structure and performance. We present here a theoretical description of adsorption in a model templated porous(More)
In this article we present a model for molecularly imprinted polymers, which considers both complexation processes in the pre-polymerization mixture and adsorption in the imprinted structures within a single consistent framework. As a case study we investigate MAA/EGDMA polymers imprinted with pyrazine and pyrimidine. A polymer imprinted with pyrazine shows(More)
Recently, several families of promising porous materials have been proposed where the porous matrix forms in the presence of additional molecules or templates. These materials find applications in separations, sensing, catalysis, and other technologies. For these systems, it is important to understand the connectedness of the matrix species and the porous(More)
Occasional, large amplitude flexibility in metal-organic frameworks (MOFs) is one of the most intriguing recent discoveries in chemistry and material science. Yet, there is at present no theoretical framework that permits the identification of flexible structures in the rapidly expanding universe of MOFs. Here, we propose a simple method to predict whether(More)