Journal of Computational Methods in Molecular Design (ISSN: 2231- 3176)

An International Online Journal of Chemical Physics, Physical Chemistry, Molecular Physics and Theoretical Chemistry


The Journal of Computational Methods in Molecular Design (JCMMD) is an international interdisciplinary journal serving as a key source of information on the latest research that can be defined as belonging to the ever-expanding areas of theoretical and computational chemistry and their applications to wide scientific fields spanning chemistry, biology, materials, physics, and so on. Understanding that experimental results in some research areas are fundamental for the theoreticians, JCMMD considers also purely experimental papers on some topics listed below.

Contributions include full papers, preliminary communications, research notes and topical review articles.

A partial list of topics covered by JCMMD is: electronic structure calculations, molecular dynamics, spectroscopy and reaction kinetics (atoms, molecules, clusters, surfaces, and bulk matter), condensed matter, surface science, statistical mechanics of simple and complex fluids, density functional theory, first-principles molecular dynamics, design and properties of new materials, QM/MM calculations and solvation models, quantum Monte-Carlo, structure and dynamics of biomolecules, photonics and non-linear optics, quantum information, catalysis, reaction mechanisms and rates, weak interactions, software and algorithms development, atomic clusters, studies of ligand-receptor interactions, macromolecular complexes, drug discovery, chemical biology, protein and nucleic acid engineering and design, design of nanomolecular structures, strategies for modeling macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, de novo design of biologically active molecules, computer-aided molecular design; rational drug design, receptor modeling and docking, cheminformatics, data analysis, visualization and database mining, computational medicinal chemistry, homology modeling, simulation of peptides, DNA and other biopolymers, quantitative structure-activity relationships (QSAR) and ADME-modeling, modeling of biological reaction mechanisms, combined experimental and computational studies, compound library design, quantum electronic structure, ab initio quantum mechanics, density functional theory, design, modeling and properties of new materials, surface and materials science, biomolecular structure prediction, molecular dynamics in the broadest sense including gas phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding, optical spectrophotometry (atomic and molecular in the UV, visible and IR), molecular spectroscopy (fluorescence and phosphorescence in the UV, visible and IR), optical atomic spectroscopy (flames, furnaces and plasmas), X-ray spectroscopy, microwave spectroscopy, laser spectroscopy, fullerenes, nanotubes and analogous structures,  graphene and graphene-derived materials, silicene and germanene/silicane and germanane, boron nitride nanostructures, composite materials, molecular mechanics, chemoinformatics, combinatorial chemistry, organic and inorganic theoretical chemistry, etc.  Other topics cover 2D layered structures, atomic physics, atomic and molecular collisions, optical and laser physics, quantum optics, information and control, synthesis and atomic/molecular properties of new materials, and similar ones.


The Journal also publishes Meeting Abstracts (contact the Editor).




Executive editor

Dr. Juan Sebastián Gómez-Jeria
Quantum Pharmacology Unit
Department of Chemistry,Faculty of Sciences
University of Chile,Santiago,


Editorial BOARD

Prof. Emeritus Ramon Carbó-Dorca,
PhD Institute of Computational Chemistry and Catalysis, Faculty of Sciences,
Campus de Montilivi, University of Girona, Catalonia, SPAIN

Dr. Zaki Safi
Quantum Chemistry, Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Palestinian Authority

Dr. Apoorva Dwivedi
Govt. K. P.G. College, Bastar University, Bastar, INDIA

Dr. Zgou Hsaine
Polydisciplinary Faculty, Ibn Zohr University, Ouarzazate, MOROCCO

Dr. Jahan B Ghasemi
Faculty of chemistry, K N Toosi University of Technology, Tehran, IRAN

Dr. Anantharaj Ramalingam
Department of Chemical Engineering
SSN College of Engineering, Rajiv Gandhi Salai (OMR)
Kalavakkam, INDIA

Prof. Abdelkader Zarrouk
Mohammed First University, Faculty of Sciences, Department of Chemistry, Laboratory of Applied Chemistry and Environment, Oujda, MOROCCO

Dr. Gaston Kpotin Assongba
Department of Chemistry, Faculty of Sciences and Technologies,
University of Abomey-Calavi
Republic of Benin

Dr. Hazem A. Ghabbour
Medicinal Chemistry Department, College of Pharmacy
Mansoura University, EGYPT

Prof. Dr. Maurizio D'Auria                                     
Dipartimento di Scienze, Università della Basilicata
Potenza, ITALY

Dr. Gotzone Barandika
University of the Basque Country (UPV/EHU)
Department of Inorganic Chemistry, Bilbao 

Dr. Assem Barakat
Assistant professor, College of Sciences 
Chemistry Department, King Saud University 

Prof. Dr. Sergio Ricardo de Lazaro
State University of Ponta Grossa
Campus Uvaranas - Department of Chemistry
Uvaranas, Ponta Grossa, Paraná, BRAZIL

Dr. Ambrish K. Srivastava, M.Sc.
CSIR Senior Research Fellow
Department of Physics
University of Lucknow
Lucknow, INDIA

Prof. Dr. Falah Shareef Abed Suhail
Chairman of Pharmaceutical Chemistry Department.
Kufa University, Kufa, Najaf Governorate, IRAQ

Prof. Dr. Boris Minaev
Head of Chemistry and Nano-material Science Department, Bogdan Khmelnitsky National University, Cherkasy, Ukraine and Professor Emeritus of Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, Stockholm, SWEDEN

Dr Berthelot Saïd Duvalier Ramlina Vamhindi, MSc
Department of physics, University of Ngaoundere, CAMEROON

Dr. Ehsan Ullah Mughal
Institute of Chemical and Biological Sciences, Department of Chemistry
Hafiz Hayat Campus, University of Gujrat, Gujrat, PAKISTAN

Prof. Pius Tshimankinda Mpiana
Vice Head of Chemistry Department in Charge of Research, Faculty of Sciences, University of Kinshasa , Democratic Republic of the Congo





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