Editors: Zaheer Ul-Haq , Angela K. Wilson

Frontiers in Computational Chemistry

Volume 6

eBook: US $89 Special Offer (PDF + Printed Copy): US $142
Printed Copy: US $98
Library License: US $356
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-981-5036-85-5 (Print)
ISBN: 978-981-5036-84-8 (Online)
Year of Publication: 2020
DOI: 10.2174/97898150368481220601

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 sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design:

- Computer-aided molecular design in computational chemistry

- The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery

- Molecular dynamics applied to discover antiviral agents

- Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria

- Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research

- Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance

Audience: Postgraduate scholars and researchers involved in the field of biophysics, computational chemistry, and pharmaceutical research and development.

Contributors

Editor(s):
Zaheer Ul-Haq
Dr. Panjwani Center for Molecular Medicine & Drug Research
International Center for Chemical & Biological Sciences
University of Karachi
Karachi
Pakistan


Angela K. Wilson
Department of Chemistry
Michigan State University
East Lansing
MI
USA




Contributor(s):
Anu Manhas
Department of Chemistry
Pandit Deendayal Energy University (Former PDPU)
Gandhinagar-382426
India


Demeter Tzeli
Laboratory of Physical Chemistry, Department of Chemistry
National and Kapodistrian University of Athens, Panepistimiopolis Zografou
Athens 157 84, Athens
Greece
/
Theoretical and Physical Chemistry Institute
National Hellenic Research Foundation, 48 Vassileos Constantinou Ave
Athens 116 35
Greece


Douglas J. Klein
Texas A&M University at Galveston
Galveston
TX 77550
USA


Edeildo Ferreira da Silva-Júnior
Chemistry and Biotechnology Institute
Federal University of Alagoas
Maceió
Brazil
/
Laboratory of Medicinal Chemistry, Pharmaceutical Sciences Institute
Federal University of Alagoas
Maceió
Brazil


Hira Anwar
Department of Chemistry
University of Agriculture
Faisalabad, 38040
Pakistan


Ibon Alkorta
Instituto de Química Médica, IQM-CSIC
Juan de la Cierva 3
28006 Madrid
Spain


Igor José dos Santos Nascimento
Chemistry and Biotechnology Institute
Federal University of Alagoas
Maceió
Brazil


Javed Iqbal
Department of Chemistry
University of Agriculture
Faisalabad, 38040
Pakistan


José Elguero
Instituto de Química Médica, IQM-CSIC
Juan de la Cierva 3
28006 Madrid
Spain


Josep M. Oliva-Enrich
Instituto de Química-Física “Rocasolano”
IQFR-CSIC
Serrano 119, 28006 Madrid
Spain


Laimutis Bytautas
Department of Chemistry
Galveston College, 4015 Av. Q, Galveston
TX 77550
USA


Mahvish Abbasi
Department of Chemistry
University of Agriculture
Faisalabad, 38040
Pakistan


Maxime Ferrer
Instituto de Química Médica, IQM-CSIC
Juan de la Cierva 3
28006 Madrid
Spain
/
Doctoral Programme in Theoretical Chemistry and Computational Modelling
Doctoral School, Universidad Autónoma de Madrid, Ciudad Universitaria de Cantoblanco
28049 Madrid
Spain


Mohd Athar
Center for Chemical Biology and Therapeutics
InStem
Bangalore-560065, Karnataka
India


Muhammad Adnan Iqbal
Department of Chemistry
University of Agriculture
Faisalabad, 38040
Pakistan
/
Organometallic & Coordination Chemistry Laboratory
University of Agriculture
Faisalabad 38040
Pakistan


Munazzah Yaqoob
Department of Chemistry
University of Agriculture
Faisalabad, 38040
Pakistan


Patel Dhaval
Department of Biological Sciences and Biotechnology
School of Biological Sciences and Biotechnology, Institute of Advanced Research
Gandhinagar-382426
India


Prakash Jha
School of Applied Material Sciences
Central University of Gujarat
Gandhinagar-382030, Gujarat
India


Shi-Jun Yue
Key Laboratory of Shaanxi Administration of Traditional Chinese Medicine for TCM Compatibility, and State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources (Cultivation), and Shaanxi Collaborative Innovation Center of Chinese Medicinal Resources Industrialization
Shaanxi University of Chinese Medicine
Xi’an 712046
China


Siddhi Kediya
School of Applied Material Science
Central University of Gujarat
Gandhinagar-382030
India


Thakor Rajkishan
Department of Biological Sciences and Biotechnology
School of Biological Sciences and Biotechnology, Institute of Advanced Research
Gandhinagar-382426
India


Thiago Mendonça de Aquino
Chemistry and Biotechnology Institute
Federal University of Alagoas
Maceió
Brazil


Wen-Xiao Wang
Key Laboratory of Shaanxi Administration of Traditional Chinese Medicine for TCM Compatibility, and State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources (Cultivation), and Shaanxi Collaborative Innovation Center of Chinese Medicinal Resources Industrialization
Shaanxi University of Chinese Medicine
Xi’an 712046
China


Yu-Ping Tang
Key Laboratory of Shaanxi Administration of Traditional Chinese Medicine for TCM Compatibility, and State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources (Cultivation), and Shaanxi Collaborative Innovation Center of Chinese Medicinal Resources Industrialization
Shaanxi University of Chinese Medicine
Xi’an 712046
China


Yu-Xi Huang
Key Laboratory of Shaanxi Administration of Traditional Chinese Medicine for TCM Compatibility, and State Key Laboratory of Research & Development of Characteristic Qin Medicine Resources (Cultivation), and Shaanxi Collaborative Innovation Center of Chinese Medicinal Resources Industrialization
Shaanxi University of Chinese Medicine
Xi’an 712046
China