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The development of force field parameters is well documented in the literature. However, critical steps are often omitted due to sheer complexity or the need for considerable user intervention. Even those skilled in the art require extensive training, experience, and time to accurately determine and fit the necessary parameters. This is more significant with AMOEBA and its treatment of electrostatics using multipole expansions and polarization.
As stated previously, our goal is to easily and automatically develop parameters for each individual drug-like compound instead of trying to expand a general force field. We feel this is much more accurate as the specific chemistry of the ligand is captured. Click the image to view the algorithm more clearly. |
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