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

Introduction

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.

Foreword

- Pp. i
Sugriva Nath Tiwari
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Preface

- Pp. ii
Ambrish Kumar Srivastava and Neeraj Misra
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The Essence of Density Functional Theory

- Pp. 1-20 (20)
Ambrish Kumar Srivastava and Neeraj Misra

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Applications of DFT on Molecular Systems: How Gaussian Works

- Pp. 21-54 (34)
Ambrish Kumar Srivastava and Neeraj Misra

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DFT Study on Some Synthetic Compounds: (2,6), (2,4) and (3,4) Dichloro Substituted Phenyl-N-(1- 3-thiazol-2-yl) Acetamides

- Pp. 55-76 (22)
Ambrish Kumar Srivastava and Neeraj Misra

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DFT Study on an Unnatural Amino Acid: 4- Hydroxyproline

- Pp. 77-99 (23)
Ambrish Kumar Srivastava and Neeraj Misra

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DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine

- Pp. 100-119 (20)
Ambrish Kumar Srivastava and Neeraj Misra

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A Comprehensive DFT Study on a Thione Compound and its Tautomer

- Pp. 120-142 (23)
Ambrish Kumar Srivastava and Neeraj Misra

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Inter- and Intra-Molecular Interactions by Quantum Theory of Atoms in Molecule

- Pp. 143-153 (11)
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Appendix

- Pp. 154-196 (43)
Ambrish Kumar Srivastava and Neeraj Misra
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Subject Index

- Pp. 197-204 (8)
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