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Arieh Warshel et al.
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Ignacio Soteras et al.
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Recipe of polarized one-electron potential optimization for development of polarizable force fields
Setsuko Nakagawa et al.
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Thomas D. Rasmussen et al.
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Gaussian induced dipole polarization model
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P. Soderhjelm et al.
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Ligand affinities predicted with the MM/PBSA method:: Dependence on the simulation method and the force field
Aaron Weis et al.
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Towards a force field based on density fitting
JP Piquemal et al.
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M Masia et al.
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A polarizable force field and continuum solvation methodology for modeling of protein-ligand interactions
JR Maple et al.
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Local properties of quantum chemical systems:: The LoProp approach
L Gagliardi et al.
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MR Shirts et al.
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Distributed dispersion: A new approach
GJ Williams et al.
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Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein-molecule interaction energy
DW Zhang et al.
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Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
PY Ren et al.
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SS Xantheas et al.
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Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: Aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases
P Cieplak et al.
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MS Gordon et al.
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O Engkvist et al.
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B Kuhn et al.
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N Celebi et al.
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