DFT Based Studies on Bioactive Molecules is a suitable handbook for academics, students and researchers who are learning the basic biophysics and computational chemistry of bioactive molecules with reference to DFT models. This reference is a beginner friendly text having references at the end of each chapter
Key Feature includes the basic introduction of density functional theory and practical introduction to Gaussian program. It comprises of interpretation of input and output files and explanation of calculated parameters with the examples of several bioactive molecules (synthetic and natural) and correlation between theory and experiments. It also covers exploration of the hydrogen bonds.
The book also features an exclusive chapter on the quantum theory of atoms in molecules and is supplemented by an appendix on the Gaussian output for methane. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader.
About the Author:
Dr. Ambrish Kumar Srivastava is an Assistant Professor at the Department of Physics in Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India. He obtained his Ph.D. from the University of Lucknow, India and subsequently, worked as a National Postdoctoral Fellow at D.D.U. Gorakhpur University. He teaches Biophysics and Advanced Quantum Physics to the postgraduate students. His broad research areas include Computational Biophysics and Computational Materials Science. He has published over 110 research papers in various journals of international repute with the h-index of 20. Dr. Srivastava is Guest Associate Editor of Frontiers in Chemistry and also serves the editorial board of many journals including Current Chinese Science from Bentham. He has reviewed more than 30 research articles for many journals. His works have been referenced in Wikipedia, the free encyclopedia. He has expertise in dealing with the DFT calculations over a wide range of molecular systems.
Keywords:
Density Functional Theory, Structure-Spectra Correlation, Chemical Reactivity, Triazoles, Molecular Structure, Triclisine, Geometry Optimization, Thiol, Vibrational Spectra, Rufescine, Frontier Molecular Orbitals, Imerubrine, B3LYP Functional, Thione, Biologically Active Molecules, Gaussian Program, Synthetic Compounds, Hydrogen Bond, Natural Products, Quantum Theory of Atoms in Molecule.
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