Linear computational QSPR for property elucidation and new chemical synthesis

QSPR constitutes one of the major areas within computational chemistry and refers to the process of correlating chemical structure of compounds with their physicochemical properties. To achieve this, it employs a wide range of computational programmes and computer softwares including DRAGON, MATLAB, HYPERCHEM and RECKON. Experimental data are first generated from which models or equations are derived that now help to predict the properties of known or unknown compounds whose properties are hitherto unknown. It is a very useful tool in the search for new compounds with improved physicochemical properties like melting point, boiling point, free energy, activation energy, partition coefficient,diffusion coefficient and the like

Computer - based modeling in extract sciences research -II. Physics

Molecular modeling has proved an indispensible tool in exact science research utilizing tested computational theories. One important area of application of molecular modeling is in the physics discipline. It has been used extensively in understudying some physics based principles which have often proved difficult to unravel by laboratory experimental studies. Use is made of theories and models like density functional theory, molecular mechanics method, Thomas Fermi model and molecular dynamics. Several computer softwares have been employed in physics-based modeling and include: Ascalaph, BOSS, CHARMM, COSMOS, Ghemical, GROMOS, GROMACS, MDynaMix, NAMD, STR3DI32, TINKER, Zodiac, X-PLOR

Computer - based modeling in extract sciences research -I. Chemical Sciences

Modeling has come of age as a research tool in the basic sciences, especially the exact sciences. Specifically, in the discipline of chemistry, it has been of great utility. Its use dates back to the 17th Century and includes such wide areas as computational chemistry, chemoinformatics, molecular mechanics, chemical dynamics, molecular dynamics, molecular graphics and algorithms. Modeling has been employed extensively in discovering newer chemical compounds and in explaining some chemical properties hitherto unexplained by laboratory experimental procedures. In modeling, some ways of determining the total energy to predict molecular structures include the ab initio method, density functional method and the semi-empirical/empirical methods. Several computer softwares have been employed in chemistrybased modeling including the HUMO-LUMO, ATMOL, GAUSSIAN, IBMOL, and POLYAYTOM

Computer - based modeling in extract sciences research -III. Biological and related sciences

The use of molecular modeling in exact science based researches has come a long way. Our earlier paper focused on its use in chemistry and physics disciplines. Molecular modeling techniques have been of great applicability in the study of the biological sciences and other exact science fields like agriculture, mathematics, computer science and the like. In this write up, a list of computer programs for predicting, for instance, the structure of proteins has been provided. Discussions on different types of models, structural bioinformatics, Monte Carlos methods and theirapplications in finance and business, telecommunications, physical sciences, designs and visuals, games and methematics bioinformatics are presented. Some recent applications of molecular modeling in biological, agricultural and mathematical researches are presented

QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

The inhibitory HIV reverse transcriptase activity of 172 non-nucleoside indoyl aryl sulfones and sulfides is studied with a QSAR analysis, in order to identify the molecular characteristics influencing the interaction with the reverse transcriptase enzyme. This work increases the available QSAR studies of indoyl aryl sulfones and sulfides using the reported experimental EC50 values against HIV-1 wild type (IIIB) in human T-lymphocyte (CEM) cells. Different approaches are proposed, involving 0D, 1D and 2D molecular descriptors from PaDEL freeware, and also based on flexible descriptors from CORAL freeware. Three models are finally presented, which correlate the inhibitory HIV reverse transcriptase activity with good accuracy. It is demonstrated that the established models are predictive in the validation process. The novelty of the present work relies on the development of structure-inhibitory HIV activity relationships, through a computational technique that does not require the knowledge of the molecular conformation during the structural representation. The obtained results would contribute to guide the design of more effective compounds for HIV treatment.Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Fioressi, Silvina Ethel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaFil: Palermo, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Ibezim, Nnenna E.. University of Nigeria; NigeriaFil: Romanelli, Gustavo Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Agrarias y Forestales. Departamento de Ciencias Exactas. Cátedra de Química Orgánica; Argentin