Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3081138
Keywords
association; biochemistry; molecular biophysics; molecular dynamics method; molecule-molecule reactions; organic compounds; reaction kinetics theory; sodium compounds; solvation
Funding
- National Institute of Health [1R01GM083600-02]
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The performance of reaction-field methods to treat electrostatic interactions is tested in simulations of ions solvated in water. The potential of mean force between sodium chloride pair of ions and between side chains of lysine and aspartate are computed using umbrella sampling and molecular dynamics simulations. It is found that in comparison with lattice sum calculations, the charge-group-based approaches to reaction-field treatments produce a large error in the association energy of the ions that exhibits strong systematic dependence on the size of the simulation box. The atom-based implementation of the reaction field is seen to (i) improve the overall quality of the potential of mean force and (ii) remove the dependence on the size of the simulation box. It is suggested that the atom-based truncation be used in reaction-field simulations of mixed media.
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