Piotr Cieplak et al 2009 J. Phys.: Condens. Matter 21 333102 doi:10.1088/0953-8984/21/33/333102
Piotr Cieplak1,5, François-Yves Dupradeau2, Yong Duan3 and Junmei Wang4
Show affiliationsThe 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.
Issue 33 (19 August 2009)
Received 27 April 2009, in final form 23 June 2009
Published 24 July 2009
Piotr Cieplak et al 2009 J. Phys.: Condens. Matter 21 333102
F Acernese et al 2008 Class. Quantum Grav. 25 205007
J E Avron et al 2005 New J. Phys. 7 234
Louis H Kauffman and Samuel J Lomonaco Jr 2004 New J. Phys. 6 134
Claudius Gros 2007 New J. Phys. 9 109
P A Hiskett et al 2006 New J. Phys. 8 193
E A Viktorov et al 2004 J. Opt. B: Quantum Semiclass. Opt. 6 L9
Michael Lam and Martin Mintchev 2009 Physiol. Meas. 30 763
M V Berry 2002 New J. Phys. 4 66
Anupama B Kaul 2009 Nanotechnology 20 155501