Insilico Materials Chemistry

Insilico Materials Chemistry deals with the understanding, prediction, and designing of new materials and chemistry based on computer simulations. The main function is the key to development of new materials and chemistry. To design a material for a specific function, one needs to account for interaction, energetics, and dynamics to simulate the process. Modern computational software and hardware now allow us to design materials, predict structures, and simulate function for some well-defined systems, indicating the great potential of materials design for complex systems in the near future. To be able to search for structural elements, chemical databases store the molecular topology (the atoms and their connections) in a handy way and each in a different way. Homology modeling refers to constructing an atomic-resolution model of the "target" protein from its amino acid sequence and an experimental three-dimensional structure of a related homologous protein (the "template") in which docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex.

In this process, 3D structure databases were selected and subjected to Molecular / Homology modeling whereas small molecule databases and molecular fragments were directly screened for the designing process. The modeling of In situ drug design includes the Docking and screening process which were undergone experimental assay involving a ligand based - pharmacophore. Understanding structure-property relationships is fundamental to the chemistry of materials and key to realizing materials’ functions. Finally the newly designed molecules were processed for Target Prediction using the optimization techniques and molecule will be selected based on the results obtained from ADME / Toxicity estimation. These chemical synthetic methods that make it possible to prepare a large number (tens to thousands or even millions) of compounds in a single process come under the concept of Combinatorial chemistry. These compound libraries can be made as mixtures, sets of individual compounds or use of chemical structures generated by computer software.

Chemical Research under the control of insilico conditions lead to the innovations in developmental aspects of Materials Chemistry. Preparations are done using various modeling techniques like Homology modeling and Molecular modeling. 3D structures were formulated using the database assimilation which helps in the Design and Syntheses of novel drugs useful to treat patient conditions. Many of the chemicals were prepared not only for healthcare but also for daily needed materials. Finally after the formulation, they were tested for Toxicity estimations and thus are approved for general use based on the results obtained.

  • Databases for chemical structure representation
  • Molecular and homology modelling
  • Docking and screening
  • Target Prediction
  • Quantitative structure-activity relationship models
  • ADME testing
  • Combinatorial chemistry

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