Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy [post]

Lorraine Malaspina, Erna K. Wieduwilt, Justin Bergmann, Florian Kleemiss, Benjamin Meyer, Manuel F. Ruiz-López, Rumpa Pal, Emanuel Hupf, Jens Beckmann, Ross O. Piltz, Alison J. Edwards, Simon Grabowsky (+1 others)
2019 unpublished
The Hirshfeld Atom Refinement (HAR) technique is coupled with the recently constructed libraries of Extremely Localized molecular Orbitals (ELMOs) to perform fast, accurate and precise quantum crystallographic refinement of polypeptides, proteins and also molecules containing heavy elements.<br>
doi:10.26434/chemrxiv.9120407.v1 fatcat:v3p2xfkm2rattgh6mvie3dvmpe