Official Project Description
A key challenge in computational drug discovery is developing and testing methods to predict experimental partition coefficients for the relative solubility of organic molecules in aqueous vs.
non-polar media.
The logarithm of the partition coeffient, logP, is an important predictor of lipophilicity, which dictates the bioavailability of drugs.
This CPU project is testing expanded-ensemble (EE) simulations as a method for the calculation of logP and seeing if forcefield selection effects these calculations..