Knowledge Base

Article ID: 1492 - Last Modified: April 30, 2012

What implicit solvent model does Prime MM-GBSA use?

The SGB model in Prime MM-GBSA in Suite 2010 is based on the 1998 Ghosh/Friesner paper (http://pubs.acs.org/doi/abs/10.1021/jp982533o), but it was further parametrized as described in the following papers:

Zhu, K.; Pincus, D. L.; Zhao, S.; Friesner, R. A. Long Loop Prediction Using the Protein Local Optimization Program. Proteins: Structure, Function, and Bioinformatics 2006, 65, 438-452.

Zhu, K.; Shirts, M.; Friesner, R. Improved Methods for Side Chain and Loop Predictions via the Protein Local Optimization Program: Variable Dielectric Model for Implicitly Improving the Treatment of Polarization Effects. J. Chem. Theor. Comput. 2007, 3, 2108-2119.

The Suite 2011 and later releases of Prime (and thus also MM-GBSA) use a further parametrized solvation model. The description of this model has been published in a paper in Proteins (wileyonlinelibrary.com, DOI: 10.1002/prot.23106).

Keywords: Prime, implicit solvent model, SGB, MM-GBSA, MMGBSA

Related Articles:

#1484: How are Prime MM-GBSA calculations carried out, and what solvation model is used?

Back to Search Results

Was this information helpful?

What can we do to improve this information?


If you need additional help, please email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles