Editors: Zaheer Ul-Haq, Angela Wilson

Frontiers in Computational Chemistry

Volume 8

eBook: US $89 Special Offer (PDF + Printed Copy): US $143
Printed Copy: US $98
Library License: US $356
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 979-8-89881-217-1 (Print)
ISBN: 979-8-89881-216-4 (Online)
Year of Publication: 2025
DOI: 10.2174/97988988121641250801

Introduction

Frontiers in Computational Chemistry (Volume 8) offers a comprehensive overview of new advances in computational modeling techniques for drug discovery and development. This volume focuses on an overview of computer-aided drug design and therapy, molecular dynamics simulations and quantum mechanical calculations, while presenting some applications in computational chemistry.

The edited chapters cover applications in the computational design of therapeutic peptides, protein-ligand interactions, anti-inflammatory drug design targeting the NLRP3 complex, and the study of photophysical processes. Each chapter provides theoretical explanations followed by experimental methods and current research updates.

Readership:

Students and researchers in computational chemistry and bioinformatics.

Contributors

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


Angela Wilson
Department of Chemistry
Michigan State University
USA




Contributor(s):
Amneh Shtaiwi
Chemistry Department
Faculty of Science, Applied Science Private University
Amman, 11931
Jordan


Arthur Gabriel Corrêa De Farias
Drug Development and Synthesis Laboratory, Department of Pharmacy
State University of Paraíba
Campina Grande 58429-500
Brazil


Debosreeta Bose
Department of Chemistry, Amity Institute of Applied Sciences
Amity University Kolkata
Kolkata, West Bengal 700135
India


Emilie Guidez
Department of Chemistry
University of Colorado Denver
Denver, CO 80217
USA


Fernanda de França Genuíno Ramos Campos
Drug Development and Synthesis Laboratory, Department of Pharmacy
State University of Paraíba
Campina Grande 58429-500
Brazil


Harshkumar Brahmbhatt
Department of Pharmacy
Sumandeep Vidyapeeth Deemed to be University
Vadodara
Gujarat, India


Igor José Dos Santos Nascimento
Postgraduate Program of Pharmaceutical Sciences
Pharmacy Department, State University of Paraíba
Campina Grande
Brazil
/
Drug Development and Synthesis Laboratory
Department of Pharmacy
State University of Paraíba, Campina Grande 58429-500
Brazil


Imane Yamari
Chemistry Department, Laboratory of Analytical and Molecular Chemistry
Faculty of Sciences Ben M’Sick, Hassan II University of Casablanca
Casablanca, 7955
Morocco


Jaimini Patoliya
Department of Biochemistry and Forensic Science
Pharmacy Department, University School of Sciences, Gujarat University
Ahmedabad 380009
Gujarat, India


Karla Joane Da Silva Menezes
Postgraduate Program of Pharmaceutical Sciences
Pharmacy Department, State University of Paraíba
Campina Grande
Brazil


Khushali Thaker
Department of Biochemistry and Forensic Science
University School of Sciences, Gujarat University
Ahmedabad 380009
Gujarat, India


Mark Gordon
Department of Chemistry
Iowa State University and Ames Laboratory
Ames, IA 50014
USA


Peng Xu
Department of Chemistry
Iowa State University and Ames Laboratory
Ames, IA 50014
USA


Priyanka Ray Choudhury
Amity Institute of Biotechnology
Amity University Uttar Pradesh
Noida
UP, India


Priyanka Soni
B. R. Nahata College of Pharmacy, Faculty of Pharmacy
Mandsaur University
Mandsaur
Madhya Pradesh, India


Puniti Mathur
Amity Institute of Biotechnology
Amity University Uttar Pradesh
Noida
UP, India


Rahul Trivedi
Department of Pharmacy
Sumandeep Vidyapeeth Deemed to be University
Vadodara
Gujarat, India


Ricardo Olimpio De Moura
Postgraduate Program of Pharmaceutical Sciences
Pharmacy Department, State University of Paraíba
Campina Grande
Brazil


Rituparna Saha
Department of Chemistry, Amity Institute of Applied Sciences
Amity University Kolkata
West Bengal 700135
India


Rohana Adnan
School of Chemical Sciences
Universiti Sains Malaysia
11800 USM, Penang
Malaysia


Rushikesh Joshi
Department of Biochemistry and Forensic Science
University School of Sciences, Gujarat University
Ahmedabad 380009
Gujarat, India


Samir Chtita
Chemistry Department, Laboratory of Analytical and Molecular Chemistry
Faculty of Sciences Ben M’Sick, Hassan II University of Casablanca
Casablanca, 7955
Morocco


Satadal Paul
Bangabasi Morning College
19 Rajkumar Chakraborty Sarani
Kolkata, West Bengal 700009
India


Shivika Jaiswal
Amity Institute of Biotechnology
Amity University Uttar Pradesh
Noida
UP, India


Siddharth Yadav
Amity Institute of Biotechnology
Amity University Uttar Pradesh
Noida
UP, India


Simon Webb
VeraChem LLC
12850 Middlebrook Rd. Ste 205, Germantown
MD, 20874-5244
USA


Tosaporn Sattasathuchana
Department of Chemistry
University of Hawai’i at Manoa
Honolulu
HI 96822, USA


Tushita Khanna
Amity Institute of Biotechnology
Amity University Uttar Pradesh
Noida
UP, India


Vishal Soni
B. R. Nahata College of Pharmacy, Faculty of Pharmacy
Mandsaur University
Mandsaur
Madhya Pradesh, India


Wallyson Junio Santos De Araújo
Drug Development and Synthesis Laboratory, Department of Pharmacy
State University of Paraíba
Campina Grande 58429-500
Brazil