Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation. - Kuan-Wei Wu; Po-Chin Chen; Jun Wang 053; Ying-Chieh Sun (J. Comput. Aided Mol. Des., 2012)

How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? - Jun Wang 053; Bo Durbeej (J. Comput. Chem., 2020)