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.
- Databases for chemical structure representation
- Molecular and homology modelling
- Docking and screening
- Target Prediction
- Quantitative structure-activity relationship models
- ADME testing
- Combinatorial chemistry
Related Conference of Insilico Materials Chemistry
13th Internationl Conference on Forensic Chemistry and Biochemistry
14th International Conference and Expo on Separation Techniques
4th International Conference on Petrochemistry and Natural Gas
International Conference on Mechanical Automations and Control Engineering
8th International Conference on Material and Manufacturing Technology
2nd International Conference on Materials Engineering and Nanotechnology
2nd International Conference on Carbon Materials Science and Technology
2nd International Conference on Smart Materials Technologies
6th International Conference on Manufacturing Engineering and Process
Materials Characterisation 2017
2nd International Conference on Design Materials and Manufacturing
Computational Methods and Experimental Measurements 2017
World Congress on Drug Discovery and Development 2017
Insilico Materials Chemistry Conference Speakers
Recommended Sessions
- Applied Materials Chemistry
- Current Innovations in Materials Chemistry
- Formulating Materials Chemistry
- Insilico Materials Chemistry
- Materials Chemistry and Physics
- Materials Chemistry in Developing Areas
- Materials Science and Engineering
- Materials Synthesis and Characterization
- Nanomaterials
- Polymer Materials and Technology
- Regenerative Materials Chemistry
- Research Aspects of Materials Chemistry
- Role of Graphene in Advanced Materials
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