Scholars Research Library

Scholars Research Library

Journal of Computational Methods in Molecular Design


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

ISSN: 2231-3176

Bi-monthly Issue

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.

Submit your manuscript at or at [email protected]




Articles published in Journal of Computational Methods in Molecular Design have been cited by esteemed scholars and scientists all around the world. Journal of Computational Methods in Molecular Design has got h-index 10 , which means every article in Journal of Computational Methods in Molecular Design has got 10 average citations.

Our Editorial Team
Juan Sebastián Gómez-Jeria

Quantum Pharmacology Unit, Department of Chemistry, Faculty of Sciences, University of Chile, Santiago, Chile

Ramon Carbó-Dorca

Institute of Computational Chemistry and Catalysis, Faculty of Sciences, Campus de Montilivi, University of Girona, Catalonia, Spain

Zaki Safi

Quantum Chemistry, Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Palestinian Authority

Apoorva Dwivedi

Govt. K. P.G. College, Bastar University, Bastar, India

Zgou Hsaine

Polydisciplinary Faculty, Ibn Zohr University, Ouarzazate, Morocco

Open Access Policy

Scholars Research Library publishes all its journals in full open access format which are easily accessible for scientific community. Researchers have free and unlimited access to the full-text of articles published in Scholars Research Library Journals ie Readers can access the published articles freely without login and password. It gives the author's research high visibility, availability and more citations.

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