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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. December 2002, Volume 1, Number 12, 659-667

Incorporation of Solvent Effects into Charge Equilibration Approach by Using Generalized Born Formula
Naofumi Nakayama and Umpei Nagashima
Internet Electron. J. Mol. Des. 2002, 1, 659-667

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Abstract:
The charge equilibrium (QEq) approach can treat isolated systems, but no effects from external fields are considered. However, in molecular simulations, it is often desirable to include electrostatic interactions with solvents, especially simulations for biological molecules. Therefore, the QEq approach including solvent effects is effective for molecular simulations. We developed a QEq approach that incorporates solvent effects by using the generalized Born (GB) model, and call it the QEq-GB approach. The QEq-GB approach indicates that dipole moments for certain organic compounds increase with increasing dielectric constant, which is the expected behavior. The QEq-GB approach can be used in molecular-mechanics and molecular-dynamics calculations to calculate the charge distribution of molecular systems in solvents.

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