Sorting drug conformers in enzyme active sites: the XTB way

Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00930D, PaperBun Chan, William Dawson, Takahito Nakajima An assessment of low-cost computational chemistry methods reveals the outstanding performance of XTB1 for calculating relative binding energies of chemically similar systems, notably conformers of substrates in enzyme active sites. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 10, 2024 Category: Chemistry Authors: Bun Chan Source Type: research