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Molecular Modeling Techniques (molecular + modeling_techniques)
Selected AbstractsMolecular Modeling Techniques in Material Sciences.CHEMPHYSCHEM, Issue 9 2006Amitesh Maiti., By Jörg-Rüdiger Hill, Lalitha Subramanian No abstract is available for this article. [source] Pervaporation separation of sodium alginate/chitosan polyelectrolyte complex composite membranes for the separation of water/alcohol mixtures: Characterization of the permeation behavior with molecular modeling techniquesJOURNAL OF APPLIED POLYMER SCIENCE, Issue 4 2007Sang-Gyun Kim Abstract Polyelectrolyte complex (PEC) membranes were prepared by the complexation of protonated chitosan with sodium alginate doped on a porous, polysulfone-supporting membrane. The pervaporation characteristics of the membranes were investigated with various alcohol/water mixtures. The physicochemical properties of the permeant molecules and polyion complex membranes were determined with molecular modeling methods, and the data from these methods were used to explain the permeation of water and alcohol molecules through the PEC membranes. The experimental results showed that the prepared PEC membranes had an excellent pervaporation performance in most aqueous alcohol solutions and that the selectivity and permeability of the membranes depended on the molecular size, polarity, and hydrophilicity of the permeant alcohols. However, the aqueous methanol solutions showed a permeation behavior different from that of the other alcohol solutions. Methanol permeated the prepared PEC membranes more easily than water even though water molecules have stronger polarity and are smaller than methanol molecules. The experimental results are discussed from the point of view of the physical properties of the permeant molecules and the membranes in the permeation state. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 103: 2634,2641, 2007 [source] Computer aided design for sustainable industrial processes: Specific tools and applicationsAICHE JOURNAL, Issue 4 2009Maurizio Fermeglia Abstract Chemical Process Sustainability can be estimated using different sustainability indicators. The quantitative estimation of those indicators is necessary (i) for evaluating the environmental impact of a chemical process and (ii) for choosing the best design among different available alternatives. To accomplish these goals, the computerized calculation of sustainability indicators requires the use of at least three computer tools: (i) process simulation, (ii) molecular modeling and a (iii) sustainability indicators software code. In this work, a complete software platform, Process Sustainability Prediction Framework, integrated with process simulation programs, which support the CAPE-OPEN interfaces, is presented and discussed. The article contains also description and application of molecular modeling techniques to estimate different toxicological data, which are used in the calculation of sustainability indicators. A representative example of one chemical process and thermo-physical properties used in the toxicological data calculation, are reported to demonstrate the applicability of the software to real cases. © 2009 American Institute of Chemical Engineers AIChE J, 2009 [source] Combining Computational and Biochemical Studies for a Rationale on the Anti-Aromatase Activity of Natural PolyphenolsCHEMMEDCHEM, Issue 12 2007Marco Abstract Aromatase, an enzyme of the cytochrome,P450 family, is a very important pharmacological target, particularly for the treatment of breast cancer. The anti-aromatase activity of a set of natural polyphenolic compounds was evaluated in,vitro. Strong aromatase inhibitors including flavones, flavanones, resveratrol, and oleuropein, with activities comparable to that of the reference anti-aromatase drug aminoglutethimide, were identified. Through the application of molecular modeling techniques based on grid-independent descriptors and molecular interaction fields, the major physicochemical features associated with inhibitory activity were disclosed, and a putative virtual active site of aromatase was proposed. Docking of the inhibitors into a 3D homology model structure of the enzyme defined a common binding mode for the small molecules under investigation. The good correlation between computational and biological results provides the first rationalization of the anti-aromatase activity of polyphenolic compounds. Moreover, the information generated in this approach should be further exploited for the design of new aromatase inhibitors. [source] | ||||||||||