2010
DOI: 10.1021/ct9006647
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Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

Abstract: A polarizable force field (PFF) using multiple fluctuating charges per atom, ABEEMσπ PFF, is presented in this work. The fluctuating partial charges are obtained from the electronegativity equalization principle applied to the decomposition scheme of atom-bond regions into multiple charge sites: atomic, lone-pair electron, and σ and π bond regions. These multiple partial charges per atom should better account for the polarization effect than single atomic charge in other PFFs. To evaluate the PFF, structural a… Show more

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Cited by 83 publications
(67 citation statements)
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“…[69][70][71]. In this study, the ABEEMrp parameters of the bases were taken from our previous work [74] without modification, and those for Mg 2? /Ca 2?…”
Section: The Abeemrp/mm Interaction Potential and Parameterizationmentioning
confidence: 99%
See 3 more Smart Citations
“…[69][70][71]. In this study, the ABEEMrp parameters of the bases were taken from our previous work [74] without modification, and those for Mg 2? /Ca 2?…”
Section: The Abeemrp/mm Interaction Potential and Parameterizationmentioning
confidence: 99%
“…1, of which those for the bases were also taken from Ref. [74], including the bond stretching, angle bending, dihedral angle torsion, improper torsion, and vdW parameters. The parameters for the hard degrees of freedom (bond stretching and angle bending) were taken from AMBER.…”
Section: The Abeemrp/mm Interaction Potential and Parameterizationmentioning
confidence: 99%
See 2 more Smart Citations
“…11 Inclusion of polarization effects is hence crucial for obtaining an adequate description of complex systems, and improving the transferability of classical models. As a consequence, a gamut of polarization models has emerged, employing: Drude oscillators 12,13 fluctuating charges, 14,15 and induced point dipoles [16][17][18][19][20][21][22] or higher multipoles. 23 In most cases, a physically coherent treatment of polarization involves a relatively costly variational selfconsistent determination of the induction response, although alternate schemes have recently been proposed.…”
mentioning
confidence: 99%