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Molecular Modeling Study of the physical and chemical properties of molecules using computational methods and simulations
Quantum Chemistry Application of quantum mechanics principles to study the behaviour of atoms and molecules
Computational Thermodynamics Investigation of thermodynamic properties and processes using computational approaches
Computational Kinetics Analysis of reaction rates and mechanisms using computational methods
Docking Studies Predicting and studying the binding of small molecules to target proteins or nucleic acids
Virtual Screening Screening large databases of compounds to identify potential drug candidates using computational techniques
CheminformaticsApplication of computer science and information technology to analyze chemical data
Ab Initio Methods Quantum mechanical methods that calculate properties of atoms and molecules without empirical parameters

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