Journal of Chemical Information and Modeling Publication Explores the Impact of MD and MC Enhanced Sampling on MoveableType November 10, 2022: State College, PA, USA:…
Abstract: Conventional protein:ligand crystallographic refinement uses stereochemistry restraints coupled with a rudimentary energy functional to ensure the correct geometry of the model of the macromolecule—along…
A QuantumBio QuickStudy is a concise example, tutorial, or “mini-study” which answers a specific scientific or technical question using QuantumBio methods and tools. The following…
Abstract: For decades, the complicated energy surfaces found in macromolecular, protein:ligand structures, which require large amounts of computational time and resources for energy state sampling,…
Abstract: Conventional macromolecular crystallographic refinement relies on often dubious stereochemical restraints, the preparation of which often requires human validation for unusual species, and on rudimentary…
Abstract: The rapid development of molecular structural databases provides the chemistry community access to an enormous array of experimental data that can be used to…
