Dual-LAO accelerates RBFE calculations 15-30 times while maintaining accuracy for challenging transformations like scaffold hopping and charge changes using the AMOEBA force field.
M.; others Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3
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Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Dual-LAO accelerates RBFE calculations 15-30 times while maintaining accuracy for challenging transformations like scaffold hopping and charge changes using the AMOEBA force field.