Article
Predicting the viability of beta-lactamase: How folding and binding free energies correlate with beta-lactamase fitness.
PloS one - 1 Jan 2020
Yang Jordan, Naik Nandita, Patel Jagdish Suresh, Wylie Christopher S, Gu Wenze, Huang Jessie, Ytreberg F Marty, Naik Mandar T, Weinreich Daniel M, Rubenstein Brenda M
Abstract excerpt
One of the long-standing holy grails of molecular evolution has been the ability to predict an organism's fitness directly from its genotype. With such predictive abilities in hand, researchers would be able to more accurately forecast how organisms will evolve and how proteins with novel functions could be engineered, leading to revolutionary advances in medicine and biotechnology. In this work, we assemble the...
Topics
- Ampicillin
- Bacterial Proteins
- Models, Molecular
- Molecular Docking Simulation
- Molecular Dynamics Simulation
- Mutation
- Protein Folding
- Software
- Thermodynamics
- beta-Lactamases