Ion counting from explicit-solvent simulations and 3D-RISM.

PubWeight™: 0.99‹?› | Rank: Top 15%

🔗 View Article (PMC 3944826)

Published in Biophys J on February 18, 2014

Authors

George M Giambaşu1, Tyler Luchko1, Daniel Herschlag2, Darrin M York3, David A Case4

Author Affiliations

1: Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey.
2: Department of Biochemistry, Stanford University, Stanford, California.
3: Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey. Electronic address: york@biomaps.rutgers.edu.
4: Department of Chemistry and Chemical Biology and BioMaPS Institute, Rutgers University, Piscataway, New Jersey. Electronic address: case@biomaps.rutgers.edu.

Articles citing this

Understanding nucleic acid-ion interactions. Annu Rev Biochem (2014) 1.18

Analyzing ion distributions around DNA. Nucleic Acids Res (2014) 0.97

Analyzing ion distributions around DNA: sequence-dependence of potassium ion distributions from microsecond molecular dynamics. Nucleic Acids Res (2015) 0.94

Protein-DNA and ion-DNA interactions revealed through contrast variation SAXS. Biophys Rev (2016) 0.93

Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids. J Chem Phys (2014) 0.87

Excluded volume and ion-ion correlation effects on the ionic atmosphere around B-DNA: theory, simulations, and experiments. J Chem Phys (2014) 0.85

Determining the Locations of Ions and Water around DNA from X-Ray Scattering Measurements. Biophys J (2015) 0.83

Competitive interaction of monovalent cations with DNA from 3D-RISM. Nucleic Acids Res (2015) 0.81

Cation-Anion Interactions within the Nucleic Acid Ion Atmosphere Revealed by Ion Counting. J Am Chem Soc (2015) 0.80

The Role of Correlation and Solvation in Ion Interactions with B-DNA. Biophys J (2016) 0.78

Extracting water and ion distributions from solution x-ray scattering experiments. J Chem Phys (2016) 0.76

Assessment of metal-assisted nucleophile activation in the hepatitis delta virus ribozyme from molecular simulation and 3D-RISM. RNA (2015) 0.76

Multiscale methods for computational RNA enzymology. Methods Enzymol (2015) 0.76

Does Cation Size Affect Occupancy and Electrostatic Screening of the Nucleic Acid Ion Atmosphere? J Am Chem Soc (2016) 0.76

Flanking A·T basepairs destabilize the B(∗) conformation of DNA A-tracts. Biophys J (2015) 0.75

Counting the ions surrounding nucleic acids. Nucleic Acids Res (2016) 0.75

How Water's Properties Are Encoded in Its Molecular Structure and Energies. Chem Rev (2017) 0.75

The "sugar" coarse-grained DNA model. J Mol Model (2017) 0.75

MCTBI: a web server for predicting metal ion effects in RNA structures. RNA (2017) 0.75

Articles cited by this

Scalable molecular dynamics with NAMD. J Comput Chem (2005) 59.49

Electrostatics of nanosystems: application to microtubules and the ribosome. Proc Natl Acad Sci U S A (2001) 42.14

The Amber biomolecular simulation programs. J Comput Chem (2005) 28.84

Classical electrostatics in biology and chemistry. Science (1995) 17.26

The molecular theory of polyelectrolyte solutions with applications to the electrostatic properties of polynucleotides. Q Rev Biophys (1978) 14.75

Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers. Biophys J (2007) 7.99

Optimised parameters for A-DNA and B-DNA. Biochem Biophys Res Commun (1972) 7.06

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J Chem Phys (2004) 6.09

Molecular dynamics simulations of biomolecules: long-range electrostatic effects. Annu Rev Biophys Biomol Struct (1999) 4.81

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations. J Phys Chem B (2008) 4.68

Ions and RNA folding. Annu Rev Biophys Biomol Struct (2005) 3.37

Analysis of effects of salts and uncharged solutes on protein and nucleic acid equilibria and processes: a practical guide to recognizing and interpreting polyelectrolyte effects, Hofmeister effects, and osmotic effects of salts. Adv Protein Chem (1998) 3.30

Salt-nucleic acid interactions. Annu Rev Phys Chem (1995) 2.50

Quantitative and comprehensive decomposition of the ion atmosphere around nucleic acids. J Am Chem Soc (2007) 2.20

Ion motions in molecular dynamics simulations on DNA. Proc Natl Acad Sci U S A (2004) 2.19

RNA folding: thermodynamic and molecular descriptions of the roles of ions. Biophys J (2008) 1.90

Water and ion binding around RNA and DNA (C,G) oligomers. J Mol Biol (2000) 1.86

Ion distributions around DNA and other cylindrical polyions: theoretical descriptions and physical implications. Annu Rev Biophys Biophys Chem (1990) 1.73

Interpretation of preferential interaction coefficients of nonelectrolytes and of electrolyte ions in terms of a two-domain model. Biophys J (1995) 1.70

Evaluation of ion binding to DNA duplexes using a size-modified Poisson-Boltzmann theory. Biophys J (2007) 1.60

Mg2+-RNA interaction free energies and their relationship to the folding of RNA tertiary structures. Proc Natl Acad Sci U S A (2006) 1.54

Conformational transitions of duplex and triplex nucleic acid helices: thermodynamic analysis of effects of salt concentration on stability using preferential interaction coefficients. Biophys J (1994) 1.50

Water and ion binding around r(UpA)12 and d(TpA)12 oligomers--comparison with RNA and DNA (CpG)12 duplexes. J Mol Biol (2001) 1.43

Equilibrium dialysis data and the relationships between preferential interaction parameters for biological systems in terms of Kirkwood-Buff integrals. J Phys Chem B (2006) 1.26

Both helix topology and counterion distribution contribute to the more effective charge screening in dsRNA compared with dsDNA. Nucleic Acids Res (2009) 1.24

Counting ions around DNA with anomalous small-angle X-ray scattering. J Am Chem Soc (2010) 1.17

Ion-RNA interactions thermodynamic analysis of the effects of mono- and divalent ions on RNA conformational equilibria. Methods Enzymol (2009) 1.16

Molecular dynamics simulation of multivalent-ion mediated attraction between DNA molecules. Phys Rev Lett (2008) 1.15

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions. J Chem Phys (2008) 1.12

RNA and its ionic cloud: solution scattering experiments and atomically detailed simulations. Biophys J (2012) 1.12

DNA attraction in monovalent and divalent electrolytes. J Am Chem Soc (2008) 1.11

Exploring the counterion atmosphere around DNA: what can be learned from molecular dynamics simulations? Biophys J (2004) 1.11

A molecular dynamics simulation study of oriented DNA with polyamine and sodium counterions: diffusion and averaged binding of water and cations. Nucleic Acids Res (2003) 1.11

Computational exploration of mobile ion distributions around RNA duplex. J Phys Chem B (2010) 1.10

Competitive interactions of Co(NH3)6(3+) and Na+ with helical B-DNA probed by 59Co and 23Na NMR. Biochemistry (1987) 1.07

Protein solvation from theory and simulation: Exact treatment of Coulomb interactions in three-dimensional theories. J Chem Phys (2010) 1.06

Simulations of RNA interactions with monovalent ions. Methods Enzymol (2009) 1.04

Molecular simulation studies of monovalent counterion-mediated interactions in a model RNA kissing loop. J Mol Biol (2009) 1.04

The ionic atmosphere around A-RNA: Poisson-Boltzmann and molecular dynamics simulations. Biophys J (2012) 1.03

SAXS studies of ion-nucleic acid interactions. Annu Rev Biophys (2011) 1.00

Ion and solvent density distributions around canonical B-DNA from integral equations. J Phys Chem B (2010) 0.99

A protein molecule in a mixed solvent: the preferential binding parameter via the Kirkwood-Buff theory. Biophys J (2005) 0.89

Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions. J Chem Phys (2013) 0.88

Localisation and dynamics of sodium counterions around DNA in solution from molecular dynamics simulation. Eur Biophys J (2000) 0.87

The impact of monovalent ion force field model in nucleic acids simulations. Phys Chem Chem Phys (2009) 0.87

Probing nucleic acid-ion interactions with buffer exchange-atomic emission spectroscopy. Methods Enzymol (2009) 0.85

Dynamics of water and ions near DNA: comparison of simulation to time-resolved stokes-shift experiments. J Am Chem Soc (2009) 0.82

Solvent and salt effects on structural stability of human telomere. J Phys Chem B (2011) 0.80

Efficient treatment of solvation shells in 3D molecular theory of solvation. J Comput Chem (2012) 0.80

Revisiting the salt-induced conformational change of DNA with 3D-RISM theory. J Phys Chem B (2010) 0.79

A counterion condensation theory for the relaxation, rise, and frequency dependence of the parallel polarization of rodlike polyelectrolytes. Eur Phys J E Soft Matter (2011) 0.77