Consistent treatment of inter‐ and intramolecular polarization in molecular mechanics calculations

By Pengyu Y. Ren, Jay W. Ponder. Journal of Computational Chemistry, 2002

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QM/MM Methods for Biological Systems (2006, methodology): “We mention contributions from the developers of the CHARMM [62–65] and AMBER [66–68] force fields, Friesner and co-workers [69–72], and Ren and Ponder [73], and refer to [40] for a recent review.”
Making optimal use of empirical energy functions: Force‐field parameterization in crystal space (2004, background): “usually involving quantum chemical calculations on small molecules.(13,14) And even perfectly accurate parameters”
Force fields for protein simulations. (2003, methodology): “Various groups have devised procedures to modify molecular orbital-derived charges or multipoles for use with their intramolecular polarization schemes (Cieplak et al., 2001; Ren and Ponder, 2002).”
Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems (2006, methodology): “These include point dipole polarizable models [9], shell (Drude) models [7,10], charge equilibration models [11–13], fluctuating dipole [14], and the sum of interactions between fragments ab initio computed (SIBFA) [15–17], models based on molecular polarizability as introduced by Thole, and recent ”