TY - JOUR
T1 - Polarization effects in molecular mechanical force fields
AU - Cieplak, Piotr
AU - Dupradeau, François Yves
AU - Duan, Yong
AU - Wang, Junmei
PY - 2009
Y1 - 2009
N2 - The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component - polarization energy - and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations.
AB - The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component - polarization energy - and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations.
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U2 - 10.1088/0953-8984/21/33/333102
DO - 10.1088/0953-8984/21/33/333102
M3 - Review article
C2 - 21828594
AN - SCOPUS:70349087354
SN - 0953-8984
VL - 21
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 33
M1 - 333102
ER -