Journal of Chemistry

Molecular Modeling: Advancements and Applications


Publishing date
26 Apr 2013
Status
Published
Submission deadline
07 Dec 2012

1Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rua Marquês de São Vicente, 255 Gávea, RJ, Brazil

2Global Research and Development, Pfizer, Inc., Eastern Point Road, Groton, CT 06340, USA

3Department of Earth and Planetary Sciences, Tokyo Institute of Technology, Tokyo, Japan

4Department of Chemistry, Ben-Gurion University of the Negev, Be'er-Sheva 84105, Israel


Molecular Modeling: Advancements and Applications

Description

Molecular modeling encompasses theoretical methods and computational techniques to study the behavior and the properties of molecular systems. Specifically, the techniques employed in the fields of computational chemistry, computational biology, nanotechnology, and material science vary in complexity, and theoretical observations depend on the system type and the system size being investigated.

We are interested in putting together a collection of significant papers on molecular modeling, including original contributions aiming at developing and applying simulation methodologies in biology and biochemistry, chemistry, nanomaterials, medicine, bionanotechnology, and surface science. Potential topics include, but are not limited to:

  • Protein folding and protein misfolding
  • Computer-aided and rational drug design
  • Receptor modeling, docking, and scoring
  • Protein-protein and protein-ligand interactions; modeling of nanomaterials, surfactants, polymers, self-assembly, supramolecular chemistry, membranes, biopolymers (DNA, RNA)
  • Modeling of reaction mechanisms and enzyme catalysis

This special issue reports novel methods and/or applications in quantum electronic structure, quantum mechanics (QM), molecular mechanics (MM), statistical mechanics and Monte Carlo simulations, density functional theory, solvation models, QM/MM calculations, ab initio calculations, metadynamics simulations, and molecular dynamics simulations in gas and liquid phases of biomolecular systems.

Manuscripts must satisfy the criteria of novelty, quality, and current interest. It should be connected to present or future experiments. Studies of routine character and minor extensions of previous work will not be considered for publication.

Before submission authors should carefully read over the journal's Author Guidelines, which are located at http://www.hindawi.com/journals/chem/guidelines/. Prospective authors should submit an electronic copy of their complete manuscript through the journal Manuscript Tracking System at http://mts.hindawi.com/submit/journals/chem/theoretical.chemistry/mm/ according to the following timetable:


Articles

  • Special Issue
  • - Volume 2013
  • - Article ID 875478
  • - Editorial

Molecular Modeling: Advancements and Applications

André Silva Pimentel | Cristiano R. W. Guimarães | Yifat Miller
  • Special Issue
  • - Volume 2013
  • - Article ID 494706
  • - Research Article

Molecular Modeling and Spectroscopic Studies on the Interaction of Transresveratrol with Bovine Serum Albumin

Xiaoli Liu | Yonghui Shang | ... | Hua Li
  • Special Issue
  • - Volume 2013
  • - Article ID 851915
  • - Research Article

The Uptake Mechanism of the Cell-Penetrating pVEC Peptide

Ihsan Omur Akdag | Elif Ozkirimli
  • Special Issue
  • - Volume 2013
  • - Article ID 407862
  • - Research Article

Toward Structure Prediction for Short Peptides Using the Improved SAAP Force Field Parameters

Kenichi Dedachi | Taku Shimosato | ... | Michio Iwaoka
  • Special Issue
  • - Volume 2013
  • - Article ID 948010
  • - Research Article

Influence of Pyrazine Ring Doping on the 15N and 11B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study

Sattar Arshadi | Ameneh Asghari | ... | Saboora Abedini
  • Special Issue
  • - Volume 2013
  • - Article ID 421091
  • - Research Article

Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT: DFT Study

Sattar Arshadi | Saboora Abedini | ... | Fatemeh Alipour Zaghmarzi
  • Special Issue
  • - Volume 2013
  • - Article ID 803151
  • - Research Article

ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server

Diogo de Jesus Medeiros | Wilian Augusto Cortopassi | ... | André Silva Pimentel
  • Special Issue
  • - Volume 2013
  • - Article ID 525948
  • - Research Article

On the Difference between Self-Assembling Process of Monomeric and Dimeric Surfactants with the Same Head to Tail Ratio: A Lattice Monte Carlo Simulation

Reza Behjatmanesh-Ardakani | Maryam Farsad
  • Special Issue
  • - Volume 2013
  • - Article ID 359202
  • - Research Article

Adsorption of Trinitrotoluene on a MgO(001) Surface Including Surface Relaxation Effects

Thiago Guerra | Itamar Borges
Journal of Chemistry
 Journal metrics
Acceptance rate32%
Submission to final decision68 days
Acceptance to publication51 days
CiteScore1.320
Impact Factor1.727
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