In drug discovery, approaches based on the so-called classical force field have been routinely used and considered useful. However, it is also widely recognized…
In drug discovery, approaches based on the so-called classical force field have been routinely used and considered useful. However, it is also widely recognized that some important physics are missing in the force field models, resulting in limited applicability. For example, force field models do not provide accurate predictions when comparing two molecules with different formal charges…