Fast & Accurate QM/MM and Molecular Dynamics Simulations
The popular molecular dynamics suite NAMD goes quantum! We are proud that the developers of NAMD have chosen ORCA as native quantum-chemistry package for this […]
Category: Bio & Pharma
Thermodynamics of metabolic reactions from quantum chemistry
Thermodynamics is fundamental for understanding design principles of natural metabolic processes and for engineering new efficient metabolic pathways. Accurate standard Gibbs reaction energies for biochemical […]
Osmium complex as new anticancer lead
Organic small molecules serve as successful agents in numerous contexts in humans, plants and animals. Through the inhibition of reaction pathways that otherwise drive pathogenesis, […]
Conformers of newly discovered alkaloids determined through simulation
In a joint effort, researchers from the University of Würzburg, the University of Kinshasa, the Swiss Tropical and Public Health Institute and the University of […]
Sequence-controlled self-assembly of molecular nanostructures of oligopeptides
Self-assembly of biomolecular nanostructures has inspired the invention and discovery of a rich variety of materials with exceptional properties such as semiconductivity, luminescence or high […]