Anisotropic Polarizable Molecular Mechanics

As we have seen, Anisotropic Polarizable Molecular Mechanics (APMM) procedures such as SIBFA or GEM are more complex than usual classical approaches. 

Gresh N, Cisneros GA, Darden TA, Piquemal J-P (2007) Anisotropic, polarizable molecular mechanics studies of inter-, intra-molecular interactions, and ligand-macromolecule complexes. A bottom-up strategy. J Chem Theory Comput 3 1960... 

Gresh, N., Cisneros, G. A., Darden, T. A., and Piquemal, J.-P. Anisotropic, Polarizable Molecular mechanics studies of inter- and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy. /. Chem. Theory Comput, 3, 1960-1986, doi 10.1021/ct700134r (2007). 

Gresh N (2006) Development, validation, and applicatimis of anisotropic polarizable molecular mechanics to study ligand and drag-receptOT interactimis. Curr Pharm Design 12 2121... 

Abstract We review two essential features of the intermolecular interaction energies (AE) computed in the context of quantum chemistry (QC) non-isotropy and non-additivity. Energy-decomposition analyses show the extent to which each comes into play in the separate AE contributions, namely electrostatic, short-range repulsion, polarization, charge-transfer and dispersion. Such contributions have their counterparts in anisotropic, polarizable molecular mechanics (APMM), and each of these should display the same features as in QC. We review examples to evaluate the performances of APMM in this respect. They bear on the complexes of one or several ligands with metal cations, and on multiply H-bonded complexes. We also comment on the involvement of polarization, a key contributor to non-additivity, in the issues of multipole transferability and conjugation. In the last... 

AMOEBA Atomic multipoles optimized energetics for biological applications APMM Anisotropic polarizable molecular mechanics... 

Bernardo DN, Ding YB, Kroghjespersen K, Levy RM (1994) An anisotropic polarizable water model - incorporation of all-atom polarizabilities into molecular mechanics force-fields. J Phys Chem 98(15) 4180-4187... 

An Anisotropic Polarizable Water Model Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields. 

D. N. Bernardo, Y. Ding, K. Krogh-Jespersen and R. M. Levy, An Anisotropic Polarizable Water Model Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields, J. Phys. Chem. 98 (1994) 4180. 

The elements of o(co) are determined from studies of molecular refraction, anisotropic li t scattering, the Kerr effect, and optical birefiringence. Frequency-dependent polarizabilities can also be calculated directly to various orders of approximation by methods of quantum mechanics. Research has of late been developing on the spectra of depolarized li t in simple gases and liquids, " leading to the detemunation of pair polarizabOity of atoms or molecules - as wdl as of the polarizability anisotropies induced by multiple correlations. ... 

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