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.
|
|
|
vii | |
|
|
|
xi | |
| Preface |
|
xv | |
| About the Editors |
|
xix | |
|
PART I COMPUTATIONAL CHEMISTRY METHODOLOGY IN BIOLOGICAL ACTIVITY |
|
|
1 | (130) |
|
1 Study of pKa Values of Alkylamines Based on Density Functional Theory |
|
|
3 | (20) |
|
|
|
|
|
2 A DFT Investigation of the Influence of A, B Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins |
|
|
23 | (46) |
|
|
|
|
|
|
|
3 Molecular Determinants of TRPC6 Channel Recognition by FKBP12 |
|
|
69 | (28) |
|
|
|
|
|
|
|
|
|
|
|
|
|
4 In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds |
|
|
97 | (34) |
|
|
|
PART II COMPUTATIONAL CHEMISTRY METHODOLOGY IN MATERIALS SCIENCE |
|
|
131 | (220) |
|
5 The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology |
|
|
133 | (46) |
|
|
|
|
|
|
|
|
|
|
|
6 Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells |
|
|
179 | (30) |
|
|
|
|
|
7 Theoretical Studies on Adsorption of Organic Molecules on Metal Surface |
|
|
209 | (34) |
|
|
|
|
|
8 A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters |
|
|
243 | (16) |
|
|
|
|
|
9 Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters |
|
|
259 | (14) |
|
|
|
|
|
|
|
10 Multisolitons in SRR-Based Metamaterials in Klein-Gordon Lattices |
|
|
273 | (36) |
|
|
|
|
|
|
|
|
|
|
|
11 Ab-Initio Techniques for Light Matter Interaction at the Nanoscale |
|
|
309 | (30) |
|
Juan Sebastian Totero Gongora |
|
|
|
|
12 Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy |
|
|
339 | (12) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| Index |
|
351 | |
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. Pandeys 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.
