Authors: Ambrish Kumar Srivastava, Neeraj Misra

DFT Based Studies on Bioactive Molecules

eBook: US $79 Special Offer (PDF + Printed Copy): US $134
Printed Copy: US $95
Library License: US $316
ISBN: 978-981-4998-37-6 (Print)
ISBN: 978-981-4998-36-9 (Online)
Year of Publication: 2021
DOI: 10.2174/97898149983691210101


This book is a guide for researchers, academics and experimentalists who wish to explore density functional theory (DFT) on selected molecular systems. The salient features of the book include concise and complete coverage of DFT on biologically active molecules, a basic guide to DFT for beginners followed by its computational application using a powerful Gaussian program. Subsequently, discussions on synthetic compounds, amino acids, and natural products have been offered by the authors for the benefit of the reader. 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.

Key Features:

· basic introduction of density functional theory

· practical introduction to Gaussian program

· interpretation of input and output files

· explanation of calculated parameters

· examples of several bioactive molecules (syenthetic and natural)

· correlation between theory and experiments

· exploration of the hydrogen bonds

· appendix covering Gaussian outputs for methane

· beginner friendly text

· references at the end of each chapter

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.


Density functional theory (DFT) based methods use the description of the electronic density of an atom or molecule to calculate a host of important properties, many of which are not easily obtained via experimental methods. Some attributes that may be accessed in this manner include molecular geometry, vibrational frequencies, dipole moments and higher-order moments, thermochemical properties, and so forth.

It gives me great pleasure in writing the foreword of this book. It is an outcome of a rigorous amount of effort, which has been devoted to conceptualizing, planning, and finally writing the book. The book contains all the ingredients required to understand, practice, and perform the DFT based studies. The first chapter of the book introduces the concept of DFT and the second chapter deals with its application to explore molecular systems using the popular Gaussian program. The subsequent chapters of the book discuss the results obtained by DFT calculations of various biologically important molecules. The last chapter exclusively focuses on the quantum theory of atoms in molecules, used for the study of various inter- and intra-molecular interactions. The book is also complemented with a sample output of the Gaussian as an appendix, which can be used to extract and interpret the results of DFT based calculations.

Despite the availability of high-performance computing and the emergence of new theoretical approaches, understanding of structure↔function correlation in molecular and macromolecular systems remains an elusive goal. I am confident that this book shall be of immense value for students, young researchers, scientists, teachers, and all those interested in exploiting DFT methods for molecular systems, particularly biologically active compounds. This book will help to learn and master the technique of applying the DFT based methods and the Gaussian program for analyzing various properties of biologically active molecules.

With best wishes,

Sugriva Nath Tiwari
Dean, Faculty of Science, Professor and Former Head, Department of Physics
Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India
& Former President, Indian Science Congress Association (Physical Sciences Section)


.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.