Editors: Zaheer Ul-Haq , Angela K. Wilson

Frontiers in Computational Chemistry

Volume 5

eBook: US $89 Special Offer (PDF + Printed Copy): US $151
Printed Copy: US $107
Library License: US $356
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-981-14-5777-7 (Print)
ISBN: 978-981-14-5779-1 (Online)
Year of Publication: 2020
DOI: 10.2174/97898114577911200501

Introduction

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity.

The fifth volume of this series features these six chapters:

- Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases

- Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases

- Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System

- Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target

- Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry

- Frontier Molecular Orbital Approach to the Cycloaddition Reactions

Preface

- Pp. i-ii (2)
Zaheer Ul-Haq and Angela K. Wilson
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List of Contributors

- Pp. iii
Zaheer Ul-Haq and Angela K. Wilson
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Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases

- Pp. 1-62 (62)
Amit Lochab, Rakhi Thareja, Sangeeta D. Gadre and Reena Saxena

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Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases

- Pp. 63-110 (48)
Igor José dos Santos Nascimento, Thiago Mendonça de Aquino, Paulo Fernando da Silva Santos-Júnior, João Xavier de Araújo-Júnior and Edeildo Ferreira da Silva-Júnior

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Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System

- Pp. 111-148 (38)
Aditya Rao S.J. and M. Paramesha

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Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target

- Pp. 149-173 (25)
J. César Cruz, Ponciano García-Gutierrez, Rafael A. Zubillaga, Rubicelia Vargas and Jorge Garza

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Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry

- Pp. 174-227 (54)
Luis R. Domingo and Nivedita Acharjee

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Frontier Molecular Orbital Approach to the Cycloaddition Reactions

- Pp. 228-251 (24)
Anjandeep Kaur

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Subject Index

- Pp. 252-260 (9)
Zaheer Ul-Haq and Angela K. Wilson
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