Fragment ER on Winmostar

The Fragment ER can evaluate differences in binding free energies between ligands of varying substituent groups at a high degree of accuracy.
ERmod which uses the basic theory*1of this technique has been downloaded more than 1600 times in 35 different countries.
Fragment ER can simulate more than 10x faster than the conventional method*2

*1 Energy Representation method
* 2 Free Energy Perturbation method

Solver starting at $8,000/annually

Winmostar license sold separately

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Technical Background

[1] N.Matubayasi et al., J.Chem.Phys..113, 6070(2000); 117, 3605 (2002);119, 9686(2003).
Patent Pending (WO/2016/052662)
"FREE ENERGY CALCULATION DEVICE, METHOD, PROGRAM, AND RECORDING MEDIUM WITH SAID PROGRAM RECORDED THEREON", Nobuyuki Matsubayashi, Tomohide Masuda, Ryuji Tanimura
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