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

July 10-11,2017

3rd International Conference on Electrochemistry

Berlin, Germany
July 13-14, 2017 Golden Tulip Berlin - Hotel Hamburg,

2nd International Conference and Exhibition on Materials Science and Chemistry

Berlin, Germany
July 17-19, 2017

3rd International Conference on Organic & Inorganic Chemistry

(10 Plenary Forums - 1Event) Chicago, Illinois, USA
August 24-26, 2017

Annual Meeting on Green Chemistry and Green Energy

Beijing, China
September 04-06, 2017

5th Global Chemistry Congress

London, UK
September 07-09, 2017

Annual Chemistry Meeting

Macau, Hong Kong
September 11-12, 2017

3rd World Chemistry Conference

Dallas, Texas, USA
September 25-27, 2017

5th International Conference on Current Trends in Mass Spectrometry


(10 Plenary Forums - 1Event)
Atlanta, Georgia, USA
September 28-29, 2017
(10 Plenary Forums-1 Event)

2nd International Conference on Clinical Chemistry and Laboratory Medicine

Atlanta, Georgia, USA
October 02-04, 2017

2nd International Conference on Pharmaceutical Chemistry

Barcelona, Spain
October 05-06, 2017

Annual Meeting on Separation Techniques

Osaka, Japan
October 09-11, 2017

Global Experts Meeting on Medicinal Chemistry

Auckland, Newzeland
October 18-19, 2017

10th Annual Chemistry Congress

Osaka, Japan
October 30-November 01, 2017

2nd International Conference on Applied Chemistry

Chicago, Illinois, USA
(10 Plenary Forums-1Event)
November 02-03, 2017

18th World Conference and Exhibition on Analytical & Bioanalytical Chromatographic Techniques

Atlanta, Georgia, USA
November 15-16, 2017

2nd International Conference on Nuclear Chemistry


(10 Plenary Forums - 1Event)
Las Vegas, Nevada, USA
November 16-17, 2017

World Congress on Geochemistry

March 01 - 03, 2018

4th European Organic Chemistry Congress

London, UK

8th European Chemistry Congress

June 11-13, 2018 Paris, France
March 29-31 2017

International Conference on Mechanical Automations and Control Engineering

Jeju Island South Korea
May 04-06 2017

8th International Conference on Material and Manufacturing Technology

Singapore Singapore
May 12-14 2017

2nd International Conference on Materials Engineering and Nanotechnology

Kuala Lumpur Malaysia
May 12-14 2017

2nd International Conference on Carbon Materials Science and Technology

Kuala Lumpur Malaysia
May 19-21 2017

2nd International Conference on Smart Materials Technologies

St Petersburg Russian Federation
May 27-29 2017

6th International Conference on Manufacturing Engineering and Process

Lisbon Portugal
June 21-23 2017

Materials Characterisation 2017

Tallinn Estonia
June 23-25 2017

2nd International Conference on Design Materials and Manufacturing

Beijing China
July 04-06 2017

Computational Methods and Experimental Measurements 2017

Alicante Spain
September 20-22 2017

World Congress on Drug Discovery and Development 2017

West Bengal India

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