Session 8
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High-precision, high-accuracy macromolecular crystallography
I introduce a novel concept of high-energy data acquisition with a highly optimized setup and workflow for protein crystallography. I will present how the implementation of these procedures allows us to routinely collect single-crystal datasets at atomic and sub-Å resolution.
Read MoreAdvancements in the Aspherical Electron Density Modeling for Small Molecules and Macromolecules with the MATTS Data Bank
Recent efforts have focused on extending the MATTS data bank to cover unusual chemical topologies in small molecules. A key component involved machine learning-driven tools…
Read MoreX-ray restrained/constrained wave function: milestones and perspectives
Today, the X-ray restrained wavefunction (XRW) method (also known as X-ray constrained wavefunction (XCW) approach) stands as one of the cornerstone techniques in modern quantum crystallography. First introduced by Dylan Jayatilaka in 1998, the strategy has undergone a steady and continuous methodological development…
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