Acellera tests AToM-OpenMM
A team at Acellera and the Computational Science Laboratory, at the Universitat Pompeu Fabra led by Gianni De Fabritiis has tested AToM-OpenMM on a large benchmark set of relative binding free energies of protein-ligand complexes. The results of their efforts, reported on a preprint on arXiv, show that AToM-OpenMM is applicable to large datasets with accuracy better or comparable to the best commercial and academic solutions. We are super-excited by this development and we thank Acellera and the Computational Science Laboratory at UPF for devoting their computational and intellectual resources to test AToM-OpenMM.