Computational Chemistry at IgMin Research | Science Group

Our mission is to foster interdisciplinary dialogue and accelerate the advancement of knowledge across a wide spectrum of scientific domains.


Computational Chemistry is an exciting field that utilizes computer simulations and mathematical models to explore and predict the behavior of molecules, reactions, and materials at the atomic and molecular level. This interdisciplinary discipline combines insights from chemistry, physics, mathematics, and computer science to provide insights into molecular structure, dynamics, and properties.

Computational chemists investigate topics such as molecular simulations, quantum calculations, and molecular docking. By leveraging powerful computational methods, they contribute to advancements in drug discovery, materials design, and understanding chemical processes. Computational Chemistry plays a pivotal role in accelerating research, reducing experimental costs, and providing insights into complex molecular systems.

  • Molecular modeling and simulations
  • Quantum chemical calculations
  • Molecular dynamics simulations
  • Ab initio methods
  • Density functional theory (DFT)
  • Molecular mechanics
  • Molecular docking
  • Cheminformatics and bioinformatics
  • Computational materials science
  • Computational spectroscopy
  • Reaction mechanisms and pathways
  • Quantum chemical simulations of reactions
  • Computational chemistry and drug discovery
  • Computational chemistry and catalysis
  • Computational chemistry and molecular design
  • Computational chemistry and materials properties
  • Computational chemistry and computational biology
  • Computational chemistry education and outreach
  • Advancements in computational chemistry research
  • Computational chemistry and nanotechnology
  • Computational chemistry and environmental chemistry
  • Computational chemistry and theoretical spectroscopy
  • Computational chemistry and quantum computing
  • Computational chemistry and machine learning
  • Computational chemistry and interdisciplinary collaborations

Science Group (1)

Research Article Article ID: igmin113

Open Access Policy refers to a set of principles and guidelines aimed at providing unrestricted access to scholarly research and literature. It promotes the free availability and unrestricted use of research outputs, enabling researchers, students, and the general public to access, read, download, and distribute scholarly articles without financial or legal barriers. In this response, I will provide you with an overview of the history and latest resolutions related to Open Access Policy.

Benzo[4’,5’]imidazo[2’,1’:6,1]pyrido[2,3-d]pyrimidines: Past and Present
by AA Harutyunyan

Synthetic approaches to the construction of the heterocyclic benzo[4’,5’]imidazo[2’,1’:6,1]pyrido[2,3-d]pyrimidine system based on heterocyclizations of substituted benzimidazoles and a new alternative strategy based on 2,4,6-trisubstituted pyrimidinyl-5-propanoic acids are considered. The latte...r method has been shown to be a successful addition to previously described methods, since it allows one to bypass the significant limitations associated with the use of substituted benzimidazoles and allows the introduction of functional substituents at different positions of the heterocycle that are inaccessible by other methods. The available information on derivatives of this heterocyclic system and their biological properties is summarized.

Organic Chemistry Computational ChemistryBiochemistry