Software Case Studies
TURBOMOLE
Quantum ChemistryOffers ab-initio electronic
structure calculations.
Atomic scale materials modelling, and quantum-mechanical molecular dynamics, from first principles.
Release Notes
COSMOtherm
Chemical EngineeringUniversal tool for predictive property calculation of liquids, and combines quantum chemistry and thermodynamics including co-crystal screening.
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Atomistic-scale simulation and
modelling of materials. Release Notes
MatCalc
Metallurgy / ThermodynamicsMatCalc is a software package for computer simulation of phase transformation and microstructure evolution in metallic systems.
SeeSAR
Docking & Scaffold HoppingSeeSAR is a interactive, visual prioritization tool. Structure-based design supports a multi-parameter optimization to success,
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StarDrop
Medicinal ChemistrySoftware solutions for small molecule design, optimisation and data analysis.
CDD Vault & ELN
Biological/Chemical DBMCDD Vault is a complete platform for drug discovery informatics, hosted through an intuitive web interface.
REAL Space
Compounds on-demandREAL Space Navigator is the world's largest, ultra-fast searchable chemical space developed in collaboration with Enamine Ltd.
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