Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, in drug discovery, ML models forecast interactions between drug candidates and biological targets, greatly enhancing efficiency and accelerating discovery.
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molecular dynamics simulation
Abalone software download is a tool for molecular simulation software in chemistry and bioinformatics. With this software you can simulate a variety of compounds and structures such as proteins, hydrocarbons, perfluorocarbons, heavy elements and Any molecule via a default FF.
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OVITO software is a scientific visualization and analysis software for atomistic and particle simulation data. It helps scientists gain better insights into materials phenomena and physical processes. OVITO Basic is freely available for all major platforms under an open source license. It has served in a growing number of computational simulation studies as a powerful tool to analyze, understand and illustrate simulation results. OVITO software has the ability to work with various formats such as LAMMPS, XYZ, IMD, CFG, POSCAR, AMBER / NetCDF, PDB, GSD / HOOMD and VTK.
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