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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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