QM/MM-PB/SA scoring of the interaction strength between Akt kinase and apigenin analogues


Identification of small-molecule compounds that can bind specifically and stably to protein targets of biological interest is a challenge task in structure-based drug design. Traditionally, several fast approaches such as empirical scoring functions and free energy analysis have been widely used to fulfill for this purpose. In the current study, we raised… (More)
DOI: 10.1016/j.compbiolchem.2014.07.002