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DFT Based Studies on Bioactive Molecules
DFT Based Studies on Bioactive Molecules
馃摉 Book - PDF

DFT Based Studies on Bioactive Molecules

Ambrish Kumar Srivastava, Neeraj Misra
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馃摉 Book - PDF

DFT Based Studies on Bioactive Molecules

Ambrish Kumar Srivastava, Neeraj Misra
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About This Book

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: 路 basic introduction of density functional theory路 practical introduction to Gaussian program路 interpretation of input and output files路 explanation of calculated parameters路 examples of several bioactive molecules (syenthetic and natural)路 correlation between theory and experiments路 exploration of the hydrogen bonds路 appendix covering Gaussian outputs for methane路 beginner friendly text路 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.

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Information

Publisher
Bentham Science Publishers
Year
2021
ISBN
9789814998369
Topic
Biological Sciences
Subtopic
Biophysics

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