{"entity": "publication", "iuid": "1dec1d04893c4532bbcc40620251f992", "timestamp": "2026-09-01T08:24:45.686Z", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/1dec1d04893c4532bbcc40620251f992.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/1dec1d04893c4532bbcc40620251f992"}}, "title": "Predicting allostery and microbial drug resistance with molecular simulations.", "authors": [{"family": "Cortina", "given": "George A", "initials": "GA"}, {"family": "Kasson", "given": "Peter M", "initials": "PM"}], "type": "journal article", "published": "2018-10-00", "journal": {"title": "Curr. Opin. Struct. Biol.", "issn": "1879-033X", "volume": "52", "pages": "80-86", "issn-l": "0959-440X"}, "abstract": "Beta-lactamase enzymes mediate the most common forms of gram-negative antibiotic resistance affecting clinical treatment. They also constitute an excellent model system for the difficult problem of understanding how allosteric mutations can augment catalytic activity of already-competent enzymes. Multiple allosteric mutations have been identified that alter catalytic activity or drug-resistance spectrum in class A beta lactamases, but predicting these in advance continues to be challenging. Here, we review computational techniques based on structure and/or molecular simulation to predict such mutations. Structure-based techniques have been particularly helpful in developing graph algorithms for analyzing critical residues in beta-lactamase function, while classical molecular simulation has recently shown the ability to prospectively predict allosteric mutations increasing beta-lactamase activity and drug resistance. These will ultimately achieve the greatest power when combined with simulation methods that model reactive chemistry to calculate activation free energies directly.", "doi": "10.1016/j.sbi.2018.09.001", "pmid": "30243041", "labels": [], "xrefs": [{"db": "mid", "key": "NIHMS1506414"}, {"db": "pmc", "key": "PMC6296865"}, {"db": "pii", "key": "S0959-440X(18)30026-5"}], "notes": [], "created": "2026-08-21T11:28:13.170Z", "modified": "2026-08-21T11:28:13.195Z"}