This Account presents one especially promising fragment method, namely, the explicit-polarization method (X-Pol), for the construction of a next-generation force field on the basis of quantum mechanics.
Nonetheless, fixed-charge force fields may overestimate the binding energies due to "pre-polarization" of their charges to account for their lack of an explicit treatment for polarization.
QMFFs have the advantage of including a multipolar description of electrostatic interactions as well as explicit many-body polarization.
For the diffusion layer configuration, and explicit expression for the polarization curve is computed for a system with arbitrary charge numbers and a more general form of the Butler-Volmer law.
The significance of the polarization effect in the explicit charge-transfer systems is under investigation.
A charge locating inside the cylinder cavity, where ion channel proteins and ions are given explicit atomistic representations, will be influenced by the polarization field of the surrounding implicit dielectric/electrolyte medium.
Partisan polarization on this issue is unsurprising, given the explicit Republican sponsorship of a bill to repeal and replace the highest profile achievement of the outgoing Democratic president.
