Binod Kumar

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Study and Analysis of Knowledgebase of Molecular Systems and to Develop Model for Prediction of Molecular Structure (eBook, PDF)

Beschreibung

Doctoral Thesis / Dissertation from the year 2010 in the subject Computer Science - Miscellaneous, Saurashtra University (Computer Science Dept.), course: PhD, language: English, abstract: This research work aims to analyze experimental data about biochemical properties and their corresponding kinetics. In this research the attempt has been made to analyze protein and DNA structure using tools such as DAMBE and Jemboss. Some Molecular Visualization or Analysis tools are already developed that reads, analyses, and crosscorrelates experimental information which is useful for chemist, Organist Chemist, Biochemist and Druggist. In this research using ACD/ChemSketch compounds are stored in databases and SMILE code (Simplified Molecular Input Line Specification) is generated. A SMILE defines the molecules in the form of alphanumeric chains. In this research work chemical shift of every carbon atom of the molecule have been displayed by using NMR Prediction. Under this research CML codes of molecules have been developed and that codes have been used for molecular information like symmetry, and atom and bond attributes. Here multiple observations of the same molecule like conformational analysis and NMR prediction have been performed. Using Pubchem/NCBI additional miscellaneous information such as bioactivity analysis by structure & activity similarity and revised compound selection after addition of similar compounds have been analyzed. Under the research work geometric optimization of molecules, chemical structure visualization and calculation of electronic absorption spectra of chemical structure have been performed using ArgusLab tool. In this research Single Entry Point Calculation, Molecular Orbital calculation on grids for plotting HOMO and LUMO and ESP Mapped Density calculations have been also performed. Under the research work of different types of analysis like prediction of protein secondary structure, isoelectric point calculation etc. have been performed on nucleotide and protein sequence using DAMBE and Jemboss tools. The objective of this research work is to assist the organic and biochemist in each step of the synthesis planning process for prediction of molecular structure. This research work provides a series of methods and tools for chemical or biochemical applications. Built-in catalogs of fine chemicals or biochemical provide suitable starting materials for a synthesis or molecular structure prediction target. Using similarity searches or substructure searches the connection between the target compound and available starting materials has been achieved.

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Autor

Dr. Binod Kumar is Director & Professor at Jayawant Institute of Computer Applications (JSPM's Group), affiliated to Savitribai Phule Pune University, India. He is having more than 21 years of experience in various capacities in research, teaching and academic administration. He worked as Associate Professor at School of Engineering and Computer Technology, Quest International University, MALAYSIA .He is recognized PhD guide in Computer Science & Computer Management under Savitribai Phule Pune University .He has been an evaluator for PhD dissertations of various Universities like Sardar Patel University (Gujarat), Bharathiar University (Coimbatore), M S. University Baroda (Gujarat), Karpagam University (Coimbatore), Charotar Univ. of Science & Tech. Changa (Gujarat), Banasthali University (Rajasthan) and Gujarat Technical University (Ahmedabad). He is reviewer of Journals like Elsevier, SpringerPlus and TPC of various IEEE sponsored conferences.He has conducted PhD viva-voice as External Expert of 10 students at different universities. He has evaluated 43 PhD thesis and under his supervision 02 students have completed PhD and 07 students are pursuing PhD under Savitribai Phule Pune University ,Pune , India. He is Editorial Board member of nearly 45 International Journals. He has been associated with Technical Program Committee member (TPC) of nearly 60 International Conferences in India and abroad.He served as Conference Chairman Committee Member at QUAESTI 2015, The 3rd Virtual Multidisciplinary Conference, Slovakia. He is Senior Member of IEEE Computer Society, Senior Member of Association for Computing Machinery (ACM, USA).He has published nearly 45 papers in International & National Journals/Conferences. His areas of interest are Machine Learning & IoT.

Produktdetails

• Verlag: GRIN Verlag
• Seitenzahl: 227
• Erscheinungstermin: 16. Dezember 2019
• Englisch
• ISBN-13: 9783346082640
• Artikelnr.: 58434634