Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments

Volume: 60, Issue: 7, Pages: 3508 - 3517
Published: Jun 18, 2020
Abstract
The relation of surface polarity and conformational preferences is decisive for cell permeability and thus bioavailability of macrocyclic drugs. Here, we employ grid inhomogeneous solvation theory (GIST) to calculate solvation free energies for a series of six macrocycles in water and chloroform as a measure of passive membrane permeability. We perform accelerated molecular dynamics simulations to capture a diverse structural ensemble in water...
Paper Details
Title
Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments
Published Date
Jun 18, 2020
Volume
60
Issue
7
Pages
3508 - 3517
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