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

Related Conference of Insilico Materials Chemistry

March 01 - 03, 2018

4th European Organic Chemistry Congress

Oct 17-18, 2018

Chromatographic Separation Techniques

July 23-24, 2018

9th Global Chemistry Congress

Lisbon, Portugal
June 25-27, 2018

4th International Conference on Polymer Chemistry

Stockholm, Sweden
August 29-30, 2018

18th International Conference on Analytical Chemistry

Toronto, Canada
July 16-17, 2018

Global Summit on Toxicology

Madrid, Spain
July 18-19 , 2018

24th International Conference onOrganic & Inorganic Chemistry

Atlanta, Georgia, USA
July 25-26, 2018

20th International Conference on Medicinal Chemistry & Pharmacology

Vancouver, British Columbia, Canada

8th European Chemistry Congress

June 21-23, 2018 Paris, France
August 27-28, 2018

5th International Conference and Exhibition on Polymer Chemistry

Toronto, Ontario, Canada
September 06-07, 2018

International Conference on Polymerization Catalysis

| Dubai, UAE
September 12-13, 2018

11th Annual Congress on Chemistry

September 13-14, 2018

9th International Conference and Expo on Separation Techniques

Zurich, Switzerland
September 17-19, 2018

9th World Congress on Green Chemistry and Technology

Amsterdam, Netherlands
September 24-25, 2018

32nd International Conference on Drug Chemistry

Chicago, Illinois, USA
September 27-28, 2018

International Conference on Chemistry

Amsterdam, Netherlands
October 03-04 , 2018

24th World Chemistry & Systems Biology Conference

Los Angeles, California, USA
October 09-11, 2017

Global Experts Meeting on Medicinal Chemistry

Auckland, Newzeland
October 29-31, 2018

3rd International Conference on Pharmaceutical Chemistry

Brussels, Belgium
Oct 31- Nov 01, 2018

34th International Conference on Pharmaceutical Chemistry

San Francisco, California, USA
November 02-03, 2018

2nd International Conference on Nanostructured Materials & Nanochemistry

San Francisco | California | USA
October 31- November 01, 2018

International Conference on Analytical and Bio analytical Techniques

Columbus, Ohio, USA
November 05-06, 2018

International Conference on Catalysis and Pyrolysis 2018

(10 Plenary Forums - 1Event)
San Francisco, California, USA
Dec 05-06, 2018

28th International conference onChemistry & Drug Designing 2018

Vancouver, British Columbia, Canada

Insilico Materials Chemistry Conference Speakers