## Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

- Kevin Hauser, Christopher Negron, +5 authors Lingle Wang
- Communications Biology
- 2018

- Published 2013 in Journal of chemical theory and computation
DOI:10.1021/ct400140n

The accuracy of electrostatic interactions in molecular dynamics advanced tremendously with the introduction of particle-mesh Ewald (PME) summation almost 20 years ago. Lattice summation electrostatics is now the de facto standard for most types of biomolecular simulations, and in particular, for lipid bilayers, it has been a critical improvement due to the… (More)

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