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. 1991 Jun 1;88(11):4631–4635. doi: 10.1073/pnas.88.11.4631

Computation of ionic distributions around charged biomolecular structures: results for right-handed and left-handed DNA.

R Klement 1, D M Soumpasis 1, T M Jovin 1
PMCID: PMC51719  PMID: 1711205

Abstract

We introduce an efficient computational methodology employing the potentials of mean force approach for estimating the detailed three-dimensional ionic distributions around arbitrarily complex charged biomolecular structures for all monovalent salt concentrations of practical interest (e.g., 0.1-5.0 M NaCl). Such distributions are required for specifying thermodynamic and structure-specific features of ion-mediated interactions of charged proteins, DNA and RNA, membranes, and macromolecular assemblies. As a first application, we present results for distributions around the B and ZI conformers of the DNA oligomer d(C-G)18.d(C-G)18. The ionic microenvironment depends strongly on the DNA conformation, sequence, and bulk salt concentrations.

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Selected References

These references are in PubMed. This may not be the complete list of references from this article.

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