Computational Chemistry Methodology in Structural Biology and Materials Sciences  book cover
1st Edition

Computational Chemistry Methodology in Structural Biology and Materials Sciences

ISBN 9781774636558
Published March 31, 2021 by Apple Academic Press
390 Pages 26 Color & 90 B/W Illustrations

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Book Description

Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity.

Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science.

The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Table of Contents

Study of pKa Values of Alkylamines Based on Density Functional Theory

Vijisha K. Rajan and K. Muraleedharan

A DFT Investigation of the Influence of Α, Β Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins

M. A. Jaseela, T. M. Suhara, and K. Muraleedharan

Molecular Determinants of TRPC6 Channel Recognition by FKBP12

Peng Tao, John C Hackett, Ju Young Kim, David Saffen, Carrigan J. Hayes, and Christopher M. Hadad

In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds

Rita Kakkar

The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology

Daniele Licari, Giordano Mancini, Andrea Brogni, Andrea Salvadori, and Vincenzo Barone

Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells

Narges Mohammadi and Feng Wang

Theoretical Studies on Adsorption of Organic Molecules on Metal Surface

G. Saranya and K. Senthilkumar

A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters

Pakiza Begum and Ramesh C. Deka

Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters

Prabhat Ranjan, Tanmoy Chakraborty, and Ajay Kumar

Multisolitons in SRR Based Metamaterials in Klein-Gordon Lattice

A. K. Bandyopadhyay, Babusona Sarkar, Santanu Das, Moklesa Laskar, and Aniruddha Ghosal

Ab-Initio Techniques for Light Matter Interaction at the Nanoscale

Juan Sebastian Totero Gongora and Andrea Fratalocchi

Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy

Heena Khanchandani, Jaibeer Singh, Priyanka Sharma, Rupesh Kumar, Ornov Maulik, Nitish Kumar, and Vinod Kumar

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Tanmoy Chakraborty, PhD, is Associate Professor in the Department of Chemistry at Manipal University Jaipur, India. He has been working in the challenging field of computational and theoretical chemistry for the last six years. He has completed his PhD from the University of Kalyani, West-Bengal, India, in the field of application of QSAR/QSPR methodology in the bioactive molecules. He has published many international research papers in peer-reviewed international journals with high impact factors. Dr. Chakraborty is serving as an international editorial board member of the International Journal of Chemoinformatics and Chemical Engineering. He is also reviewer of the World Journal of Condensed Matter Physics (WJCMP). Dr. Tanmoy Chakraborty is the recipient of prestigious Paromeswar Mallik Smawarak Padak , from Hooghly Mohsin College, Chinsurah (University of Burdwan), in 2002.

Prabhat Ranjan
is now working as Assistant Professor in the Department of Mechatronics at Manipal University Jaipur, India. He has been working in area of computational nanomaterials for the last four years. He has published high-quality research papers in peer-reviewed international journals and has also participated in various conferences and workshops at the national and international level. He was awarded the Manipal University Jaipur-President Award in the year 2015 for his contribution toward the development of the university and also received a Materials Design Scholarships 2014 for his contribution in the area of materials modeling. He has completed his Bachelor of Engineering in Electronics and Communication and Master of Technology in Control System Engineering from Manipal University, Manipal.

Anand Pandey, PhD, is now working as Associate Professor in Department of Mechanical Engineering, Manipal University Jaipur, India. Dr. Pandey’s research area includes macro- and micro-machining of aerospace materials, design of experiments, hybrid machining, and fabrication of metal-composites. He has been published in 28 research articles in leading international journals and conferences. He has completed his doctoral degree from the Sant Longowal Institute of Engineering & Technology (Deemed University) in Longowal, India.