Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa’s of proteins as a function of pH. Test on a large set of proteins

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	561-574
Number of pages	14
Journal	Journal of Biomolecular Structure and Dynamics
Volume	36
Issue number	3
DOIs	https://doi.org/10.1080/07391102.2017.1288169
Publication status	Published - 17 Feb 2018

continuum dielectric model, molecular dynamics, pKa-predictions, protein ionization

ID: 10351749