Molecular modelling methods are used routinely to investigate the structure, dynamics, surface properties, and thermodynamics of inorganic, biological, and polymeric systems. A large number of molecular models of force field are today readily available in databases.

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A molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses.

Chemical process modeling is a computer modeling technique used in chemical engineering process design. It typically involves using purpose-built software to define a system of interconnected components, [1] which are then solved so that the steady-state or dynamic behavior of the system can be predicted.

Nov 22, 2019 · Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.

Oct 30, 2006 · Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials.

Dec 11, 2023 · Chemical reactions underpin molecular construction and transformation that define biological processes and the science of new materials. These dynamic processes, involving electrons, atoms, and molecules, underscore the fundamental workings …

3 days ago · Coarse-grained (CG) models simplify molecular representations by grouping multiple atoms into effective particles, enabling faster simulations and reducing the chemical compound space compared to atomistic methods. Additionally, models with chemical specificity, such as Martini, may extrapolate to cases where experimental data is scarce, making CG methods highly promising for high-throughput ...

Explore OCHEM data Search chemical and biological data: experimentally measured, published and exposed to public access by our users. You can also upload your data. Create QSAR models Build QSAR models for predictions of chemical properties. The models can be based on the experimental data published in our database.

3 days ago · The ChatChemTS application employs a ReAct framework [] that enables LLMs to generate reasonable responses and take appropriate actions, including the use of predefined tools, as shown in Fig. 2.The predefined tools in ChatChemTS include a reward generator, a prediction model builder, a configuration generator, a ChemTSv2 application programming interface (API), a molecule generation analyzer ...