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Fragment ER on Winmostar

The Fragment ER method 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*1 of 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


DC-DFTB on Winmostar

The DFTB method can be utilized to simulate chemical reactions of large systems. By applying the DC (divide- and-conquer) method, calculation times can be significantly reduced in comparison to the standard DFTB.


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