Journal of Chemistry

Mathematical Tools for Solving Problems of Chemical Structure Generation


Publishing date
01 Mar 2020
Status
Closed
Submission deadline
01 Nov 2019

Lead Editor

1Anhui Jianzhu University, Hefei, China

2Technical University of Cartagena, Cartagena, Spain

3Texas A&M International University, Laredo, USA

This issue is now closed for submissions.
More articles will be published in the near future.

Mathematical Tools for Solving Problems of Chemical Structure Generation

This issue is now closed for submissions.
More articles will be published in the near future.

Description

Computational methods are rapidly becoming a major tool of chemists in the areas of theoretical, pharmaceutical, materials, and biological chemistry in order to generate the chemical structures of reaction products or model theoretical molecules and their functions. Accordingly, the mathematical models and numerical analysis that underlie these computational methods have an increasingly important and direct role to play in the progress of many areas of chemistry, including those given above. Mathematical calculations are absolutely necessary in order to explore important concepts in chemistry, such as modeling the expected reaction kinetics and the effects of different chemical structures on the resulting molecular properties. Thus, the mathematics of chemistry and in particular, chemical structure generation, is worthy of study in its own right.

Mathematical chemistry is the area of research engaged in finding novel applications of mathematics to chemistry. In this special issue, the focus will be on solutions to problems arising in chemical structure generation, which is the process of generating chemical structures, usually using computational methods. Chemical structural generation pays attention to different possible isomers (including stereoisomers) of a given molecular formula, can take into account the presence of substructures, and may involve consideration of energy levels of products and reaction mechanisms to produce the most likely structure. The main objective of this special issue, therefore, is to gather original research and review articles focusing on the solutions to problems of chemical structure generation.

Potential topics include but are not limited to the following:

  • Mathematical modeling of chemical phenomena in structure generation
  • Mathematical concepts in organic chemistry including reaction mechanisms and the structure of resulting products
  • Studies into chemoinformatics: structure generation, elucidation, and quantitative structure-property relationships
  • Structural approaches to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology using chemical structure generation
  • Chemical graph theory and its influence on structure generation

Articles

  • Special Issue
  • - Volume 2020
  • - Article ID 8791741
  • - Erratum

Erratum to “Reverse Zagreb and Reverse Hyper-Zagreb Indices for Crystallographic Structure of Molecules”

Zhen Wang | Faryal Chaudhry | ... | Adnan Asghar
  • Special Issue
  • - Volume 2020
  • - Article ID 3794592
  • - Research Article

Computing Eccentricity-Based Topological Indices of 2-Power Interconnection Networks

Muhammad Imran | Muhammad Azhar Iqbal | ... | Muhammad Asad Zaighum
  • Special Issue
  • - Volume 2020
  • - Article ID 3838710
  • - Research Article

Multiplicative Valency-Based Descriptors for Silicon Carbides Si2C3 − I[p, q], Si2C3 − II[p, q], Si2C3 − III[p, q], and SiC3 − III[p, q] in Drug Applications

Jin Xu | Nasir Javaid | ... | Iskander Tlili
  • Special Issue
  • - Volume 2020
  • - Article ID 8453405
  • - Research Article

Large Data Technology-Based Analysis Method of Sudden Eco-Environmental Toxic Pollution

Guilan He | Junping Yao
  • Special Issue
  • - Volume 2020
  • - Article ID 8616309
  • - Research Article

Valency-Based Descriptors for Silicon Carbides, Bismuth(III) Iodide, and Dendrimers in Drug Applications

Qi-Zhao Li | Abaid ur Rehman Virk | ... | Iskander Tlili
  • Special Issue
  • - Volume 2020
  • - Article ID 6294613
  • - Research Article

TRIZ Theory and the Method of Cancer Document Selection for Chemical Complexes and Innovation Schemes of Meta-Analysis with Lymphomas as an Example

Yan Huiquan | Lyu Penghui | ... | Yu Zhiming
  • Special Issue
  • - Volume 2020
  • - Article ID 5343619
  • - Research Article

The Neuroprotective Effects of Astragaloside IV against H2O2-Induced Damage in SH-SY5Y Cells are Associated with Synaptic Plasticity

Zurong Song | Ali Tao
  • Special Issue
  • - Volume 2020
  • - Article ID 2936932
  • - Research Article

Study on Mechanical Behavior of Jurassic Frozen Sandstone in Western China Based on NMR Porosity

Maoyan Ma | Yishun Huang | ... | Shiliang Xu
  • Special Issue
  • - Volume 2020
  • - Article ID 1280632
  • - Research Article

Topological Properties of Nanostar Dendrimer and Smart Polymer

Muhammad Aamer Rashid | Sarfraz Ahmad | ... | Mehwish Hussain Muhammad
  • Special Issue
  • - Volume 2020
  • - Article ID 4565094
  • - Research Article

Research on the Mechanism of Cold Chain Logistics Subsidy

Nai-Ru Xu | Zheng-Qun Cai
Journal of Chemistry
 Journal metrics
Acceptance rate44%
Submission to final decision65 days
Acceptance to publication44 days
CiteScore2.200
Impact Factor1.790
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