FreeEnergy: MovableType

Attention Early Adoptors!

The patent pending MovableType (MT) Method, exclusively licened by QuantumBio from Michigan State University and the Merz Research Group, is a fast, accurate free energy approach which can run in seconds to minutes on your laptop and which can still provide results which are on par with conventional, Free Energy Perturbation (FEP) methods. 

Instead of relying on molecular dynamics simulations, MT utilizes a combination of a novel "smearing" algorithm coupled with molecular docking to perform the sampling necessary to solve the partition function for a protein:ligand complex. And implicit solvation is captured with a combined knowlege/empirical potential.

Through consultation with the academic group, the software has been fully written and integrated within our DivCon Discovery Suite, and each of the major tools of the suite are available including MTScoreES ("EndState" binding free energy determination), MTScoreE ("Ensemble" binding free energy determination), MTCS (conformational search), and MTDock (ligand docking). This implementation makes extensive use of our entire DivCon toolbox allowing for fast, accurate atom typing, protonation, and QM/MM and X-ray crystallographic analysis.

For more information, review the publications along with our tutorials and email to set up an evaluation license.