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- W2090285118 abstract "The potential of mean force of two rigid guanidinium ions constrained to remain parallel is investigated in liquid water by means of free energy perturbation (FEP) molecular dynamics simulations, using various intermolecular potentials. The first simulation is carried out employing the Amber force field and the transferable intermolecular potential TIP3P water model. The second simulation is performed with the extended simple point charge SPC/E water model. In a third simulation, the polarizability of the water molecule is introduced via the use of the polarizable simple point charge model PSPC, whereas for the ions, distributed polarizabilities derived from the topological partitioning of electrostatic properties (TPEP) are incorporated on heavy atoms. For the last two simulations, atom−atom Lennard-Jones parameters and charges are derived from ab initio calculations on monomers and guanidinium−water pairs. The comparison with a previous simulation using the transferable intermolecular potential TIP4P, b..." @default.
- W2090285118 created "2016-06-24" @default.
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- W2090285118 date "1997-12-01" @default.
- W2090285118 modified "2023-10-06" @default.
- W2090285118 title "Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water" @default.
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- W2090285118 doi "https://doi.org/10.1021/jp972113j" @default.
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