A Guide to Titratable Martini Simulations

Book chapter
pH
Protocol
Methods
Forcefield
Author

Selim Sami, Fabian Grünewald, Paulo C. T. Souza and Siewert J. Marrink

Doi

https://doi.org/10.1063/9780735425279_004

Citation (APA 7)

Sami, S., Grünewald, F., Souza, P. C., & Marrink, S. J. (2023). A Guide to Titratable Martini Simulations. A Practical Guide to Recent Advances in Multiscale Modeling and Simulation of Biomolecules, 4-1.

Abstract

A book chapter describing the titratable Martini model, which extends the Martini coarse-grained force field to treat protonation states as dynamic degrees of freedom rather than fixed assignments. The chapter covers the underlying methodology and provides practical guidance for setting up, running, and analyzing constant-pH Martini simulations.