Editors: Zaheer Ul-Haq, Jeffry D. Madura

Frontiers in Computational Chemistry

Volume 1

eBook: US $165 Special Offer (PDF + Printed Copy): US $247
Printed Copy: US $165
Library License: US $660
ISSN: 2352-944X (Print)
ISSN: 2352-9458 (Online)
ISBN: 978-1-60805-865-5 (Print)
ISBN: 978-1-60805-864-8 (Online)
Year of Publication: 2015
DOI: 10.2174/97816080586481150101

Introduction

Computational chemistry is a very diverse field spanning from the development and application of linear free energy relationships (QSAR, QSPR), to electronic structure calculations, molecular dynamics simulations, and to solving coupled differential equations (e.g. drug metabolism). 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 first volume this eBook series brings together eight different articles detailing the application of computational methods towards drug design.

Indexed in: Book Citation Index, Science Edition, BIOSIS Previews, EBSCO.

Contributors

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


Jeffry D. Madura
Department of Chemistry & Biochemistry
Center for Computational Sciences Duquesne University
Pittsburgh
USA




Contributor(s):
Adam K. Sieradzan
Faculty of Chemistry, University of Gdańsk
Wita Stwosza 63, 80-952 Gdańsk
Poland
/
Department of Physics and Astronomy and Science for Life Laboratory
Uppsala University
P.O. Box 803, S-75108
Uppsala
Sweden


Adam Liwo
Faculty of Chemistry
University of Gdańsk
Wita Stwosza 63, 80-952
Gdańsk
Poland


Agnieszka A. Kaczor
Department of Pharmaceutical Chemistry
University of Eastern Finland, School of Pharmacy
Kuopio
Finland
/
Department of Synthesis and Chemical Technology of Pharmaceutical Substances, Faculty of Pharmacy with Division for Medical Analytics
Medical University of Lublin
Lublin
Poland


Alan Talevi
Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences
National University of La Plata
Buenos Aires
Argentina


Alessandro Contini
Dipartimento di Scienze Farmaceutiche - Sezione di Chimica Generale e Organica “Alessandro Marchesini”
Università degli Studi di Milano
Via Venezian, 21 20133
Milano
Italy


Antti Niemi
Department of Physics and Astronomy and Science for Life Laboratory
Uppsala University
P.O. Box 803, S-75108
Uppsala
Sweden
/
Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson
Université de Tours
Parc de Grandmont, F37200
Tours
France
/
Department of Physics
Beijing Institute of Technology
Haidian District, Beijing 100081
People’s Republic of China


Carolina L. Bellera
Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences
National University of La Plata
Buenos Aires
Argentina


Chung-Hang Leung
State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences
University of Macau
Macao
China


Daniel Shiu-Hin Chan
Department of Chemistry
Hong Kong Baptist University
Kowloon Tong
Hong Kong
China


Dik-Lung Ma
Department of Chemistry
Hong Kong Baptist University
Kowloon Tong
Hong Kong
China


Eduardo A. Castro
Institute of Physicochemical Theoretical and Applied Research (INIFTA)
National Council of Scientific and Technical Research (CONICET) CCT La Plata



Irene Maffucci
Dipartimento di Scienze Farmaceutiche - Sezione di Chimica Generale e Organica “Alessandro Marchesini”
Università degli Studi di Milano
Via Venezian, 21 20133
Milano
Italy


Jana Selent
Research Programme on Biomedical Informatics (GRIB), Department of Experimental and Health Sciences
Universitat Pompeu Fabra
IMIM (Hospital del Mar Medical Research Institute)
Barcelona
Spain


Li-Juan Liu
State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences
University of Macau
Macao
China


Liliana Mammino
Department of Chemistry
University of Venda
South Africa


Luis E. Bruno-Blanch
Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences,
National University of La Plata
Buenos Aires
Argentina


Marco De Vivo
Drug Discovery and Development
Italian Institute of Technology
Genoa
Italy


María L. Sbaraglini
Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences
National University of La Plata
Buenos Aires
Argentina


Maria Marti-Solano
Research Programme on Biomedical Informatics (GRIB), Department of Experimental and Health Sciences
Universitat Pompeu Fabra
IMIM (Hospital del Mar Medical Research Institute)
Barcelona
Spain


Matteo Dal Peraro
Institute of Bioengineering, School of Life Sciences, ÉcolePolytechniqueFédérale de Lausanne (EPFL)
Lausanne
Switzerland
/
Swiss Institute of Bioinformatics (SIB)
Lausanne
Switzerland


Mauricio E. Di Ianni
Medicinal Chemistry, Department of Biological Sciences, Faculty of Exact Sciences
National University of La Plata
Buenos Aires
Argentina


Michele Cascella
Department of Chemistry and Centre for Theoretical and Computational Chemistry (CTCC)
University of Oslo
Oslo
Norway


Modi Wang
Department of Chemistry
Hong Kong Baptist University
Kowloon Tong
Hong Kong
China


Mwadham M. Kabanda
Department of Chemistry
North-West University (Mafikeng Campus)
South Africa


Rafik Karaman
Bioorganic Chemistry Department
Faculty of Pharmacy Al-Quds University
P.O. Box 20002
Jerusalem
Palestine


Ramon Guixà-González
Research Programme on Biomedical Informatics (GRIB), Department of Experimental and Health Sciences
Universitat Pompeu Fabra
IMIM (Hospital del Mar Medical Research Institute)
Barcelona
Spain


Sheng Lin
Department of Chemistry
Hong Kong Baptist University
Kowloon Tong
Hong Kong
China


Xubiao Peng
Department of Physics and Astronomy and Science for Life Laboratory
Uppsala University
P.O. Box 803, S-75108
Uppsala
Sweden




RELATED BOOKS

.Frontiers in Computational Chemistry.
.Advances in Mathematical Chemistry and Applications.
.Advances in Mathematical Chemistry and Applications.
.Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition).