On the competition between water, sodium ions, and spermine in binding to DNA: a molecular dynamics computer simulation study.

Abstract:

:The interaction of DNA with the polyamine spermine(4+) (Spm(4+)), sodium ions, and water molecules has been studied using molecular dynamics computer simulations in a system modeling a DNA crystal. The simulation model consisted of three B-DNA decamers in a periodic hexagonal cell, containing 1200 water molecules, 8 Spm(4+), 32 Na(+), and 4 Cl(-) ions. The present paper gives a more detailed account of a recently published report of this system and compares results on this mixed Spm(4+)/Na(+)-cation system with an molecular dynamics simulation carried out for the same DNA decamer under similar conditions with only sodium counterions (Korolev et al., J. Mol. Biol. 308:907). The presence of Spm(4+) makes significant influence on the DNA hydration and on the interaction of the sodium ions with DNA. Spermine pushes water molecules out of the minor groove, whereas Na(+) attracts and organizes water around DNA. The major binding site of the Spm(4+) amino groups and the Na(+) ions is the phosphate group of DNA. The flexible polyamine spermine displays a high presence in the minor groove but does not form long-lived and structurally defined complexes. Sodium ions compete with Spm(4+) for binding to the DNA bases in the minor groove. Sodium ions also have several strong binding sites in the major groove. The ability of water molecules, Spm(4+), and Na(+) to modulate the local structure of the DNA double helix is discussed.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Korolev N,Lyubartsev AP,Laaksonen A,Nordenskiöld L

doi

10.1016/S0006-3495(02)75628-2

subject

Has Abstract

pub_date

2002-06-01 00:00:00

pages

2860-75

issue

6

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(02)75628-2

journal_volume

82

pub_type

杂志文章
  • Studies of phospholipid hydration by high-resolution magic-angle spinning nuclear magnetic resonance.

    abstract::A sample preparation method using spherical glass ampoules has been used to achieve 1.5-Hz resolution in 1H magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of aqueous multilamellar dispersions of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (P...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)77205-X

    authors: Zhou Z,Sayer BG,Hughes DW,Stark RE,Epand RM

    更新日期:1999-01-01 00:00:00

  • Voltage-dependent hydration and conduction properties of the hydrophobic pore of the mechanosensitive channel of small conductance.

    abstract::A detailed picture of water and ion properties in small pores is important for understanding the behavior of biological ion channels. Several recent modeling studies have shown that small, hydrophobic pores exclude water and ions even if they are physically large enough to accommodate them, a mechanism called hydropho...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.080432

    authors: Spronk SA,Elmore DE,Dougherty DA

    更新日期:2006-05-15 00:00:00

  • Conformational heterogeneity of creatine kinase determined from phase resolved fluorometry.

    abstract::Fluorescence lifetimes of dimeric rabbit muscle creatine kinase specifically dansylated at both active sites and the homologous monomeric lobster muscle arginine kinase singly dansylated were determined using phase-modulation methods with global analysis of overdetermined data sets. For both proteins, the data is adeq...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(91)82274-3

    authors: Grossman SH

    更新日期:1991-03-01 00:00:00

  • The transmembrane domain peptide of vesicular stomatitis virus promotes both intermediate and pore formation during PEG-mediated vesicle fusion.

    abstract::We propose mechanisms by which the transmembrane domain of vesicular stomatitis virus (VSV-TMD) promotes both initiation of fusion and formation of a fusion pore. Time courses of polyethyleneglycol (PEG)-mediated fusion of 25 nm small unilamellar vesicles composed of dioleoylphosphatidylcholine, dioleoylphosphatidylet...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.03.053

    authors: Sengupta T,Chakraborty H,Lentz BR

    更新日期:2014-09-16 00:00:00

  • The photon counting histogram in fluorescence fluctuation spectroscopy.

    abstract::Fluorescence correlation spectroscopy (FCS) is generally used to obtain information about the number of fluorescent particles in a small volume and the diffusion coefficient from the autocorrelation function of the fluorescence signal. Here we demonstrate that photon counting histogram (PCH) analysis constitutes a nov...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)76912-2

    authors: Chen Y,Müller JD,So PT,Gratton E

    更新日期:1999-07-01 00:00:00

  • On the characterization of protein native state ensembles.

    abstract::Describing and understanding the biological function of a protein requires a detailed structural and thermodynamic description of the protein's native state ensemble. Obtaining such a description often involves characterizing equilibrium fluctuations that occur beyond the nanosecond timescale. Capturing such fluctuati...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.094409

    authors: Shehu A,Kavraki LE,Clementi C

    更新日期:2007-03-01 00:00:00

  • Cellular organization and substructure measured using angle-resolved low-coherence interferometry.

    abstract::We measure the organization and substructure of HT29 epithelial cells in a monolayer using angle-resolved low-coherence interferometry. This new technique probes cellular structure by measuring scattered light, as in flow cytometry, but offers an advantage in that the structure can be examined in situ, avoiding the ne...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(02)75571-9

    authors: Wax A,Yang C,Backman V,Badizadegan K,Boone CW,Dasari RR,Feld MS

    更新日期:2002-04-01 00:00:00

  • Local Turgor Pressure Reduction via Channel Clustering.

    abstract::The primary drivers of yeast endocytosis are actin polymerization and curvature-generating proteins, such as clathrin and BAR domain proteins. Previous work has indicated that these factors may not be capable of generating the forces necessary to overcome turgor pressure. Thus local reduction of the turgor pressure, v...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.10.040

    authors: Scher-Zagier JK,Carlsson AE

    更新日期:2016-12-20 00:00:00

  • Mechanism of pH-triggered collapse of phosphatidylethanolamine liposomes stabilized by an ortho ester polyethyleneglycol lipid.

    abstract::The mechanism of pH-triggered destabilization of liposomes composed of a polyethyleneglycol-orthoester-distearoylglycerol lipid (POD) and phosphatidyl ethanolamine (PE) has been studied using an ANTS/DPX leakage and a lipid-mixing assay. We developed a kinetic model that relates POD hydrolysis to liposome collapse. Th...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/s0006-3495(03)74986-8

    authors: Guo X,MacKay JA,Szoka FC Jr

    更新日期:2003-03-01 00:00:00

  • An approach to the quantitative analysis of electrophysiological data from single neurons.

    abstract::The application of a digital computer to the processing of data from single neurons is described. Examples from experimental data are presented to demonstrate the usefulness of certain types of computations. These methods are placed in a descriptive mathematical framework. Other easily attainable computations are sugg...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/s0006-3495(60)86872-5

    authors: GERSTEIN GL,KIANG NY

    更新日期:1960-09-01 00:00:00

  • Kinetics of ligand binding to receptor immobilized in a polymer matrix, as detected with an evanescent wave biosensor. I. A computer simulation of the influence of mass transport.

    abstract::The influence of mass transport on ligand binding to receptor immobilized in a polymer matrix, as detected with an evanescent wave biosensor, was investigated. A one-dimensional computer model for the mass transport of ligand between the bulk solution and the polymer gel and within the gel was employed, and the influe...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79681-9

    authors: Schuck P

    更新日期:1996-03-01 00:00:00

  • Time-resolved study of the inner space of lactose permease.

    abstract::Pyranine (8-hydroxy pyrene-1,3,6-trisulfonate) is a commonly used photoacid that discharges a proton when excited to its first electronic singlet state. Follow-up of its dissociation kinetics reveals the physicochemical properties of its most immediate environment. At vanishing ionic strength the dye adsorbs to the Es...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(01)76122-X

    authors: Nachliel E,Pollak N,Huppert D,Gutman M

    更新日期:2001-03-01 00:00:00

  • Thermodynamic Modeling of the Statistics of Cell Spreading on Ligand-Coated Elastic Substrates.

    abstract::Biological spread cells exist in a perpetually fluctuating state and therefore cannot be described in terms of a unique deterministic system. For modeling approaches to provide novel insight and uncover new mechanisms that drive cell behavior, a framework is required that progresses from traditional deterministic meth...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2018.11.007

    authors: McEvoy E,Shishvan SS,Deshpande VS,McGarry JP

    更新日期:2018-12-18 00:00:00

  • Sensitivity, specificity, and the hybridization isotherms of DNA chips.

    abstract::Competitive hybridization, at the surface and in the bulk, lowers the sensitivity of DNA chips. Competitive surface hybridization occurs when different targets can hybridize with the same probe. Competitive bulk hybridization takes place when the targets can hybridize with free complementary chains in the solution. Th...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(04)74150-8

    authors: Halperin A,Buhot A,Zhulina EB

    更新日期:2004-02-01 00:00:00

  • Interaction of salicylate and a terpenoid plant extract with model membranes: reconciling experiments and simulations.

    abstract::We investigate the effects of two structurally similar small cyclic molecules: salicylic acid and perillic acid on a zwitterionic model lipid bilayer, and show that both molecules might have biological activity related to membrane thinning. Salicylic acid is a nonsteroidal antiinflammatory drug, some of the pharmacolo...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2010.11.009

    authors: Khandelia H,Witzke S,Mouritsen OG

    更新日期:2010-12-15 00:00:00

  • Modulation of 4-AP block of a mammalian A-type K channel clone by channel gating and membrane voltage.

    abstract::We examined the state-, voltage-, and time dependences of interaction between 4-AP and a mammalian A-type K channel clone (rKv1.4) expressed in Xenopus oocytes using whole-cell and single-channel recordings. 4-AP blocked rKv1.4 from the cytoplasmic side of the membrane. The development of block required channel openin...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80462-X

    authors: Yao JA,Tseng GN

    更新日期:1994-07-01 00:00:00

  • Calcium regulation of myosin-I tension sensing.

    abstract::Myo1b is a myosin that is exquisitely sensitive to tension. Its actin-attachment lifetime increases > 50-fold when its working stroke is opposed by 1 pN of force. The long attachment lifetime of myo1b under load raises the question: how are actin attachments that last >50 s in the presence of force regulated? Like mos...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.05.014

    authors: Lewis JH,Greenberg MJ,Laakso JM,Shuman H,Ostap EM

    更新日期:2012-06-20 00:00:00

  • Ca2+ regulation in the near-membrane microenvironment in smooth muscle cells.

    abstract::The microenvironment between the plasma membrane and the near-membrane sarcoplasmic reticulum (SR) may play an important role in Ca(2+) regulation in smooth muscle cells. We used a three-dimensional mathematical model of Ca(2+) diffusion and regulation and experimental measurements of SR Ca(2+) uptake and the distribu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74605-0

    authors: Bazzazi H,Kargacin ME,Kargacin GJ

    更新日期:2003-09-01 00:00:00

  • Benefits and Limitations of Low-kV Macromolecular Imaging of Frozen-Hydrated Biological Samples.

    abstract::Object contrast is one of the most important parameters of macromolecular imaging. Low-voltage transmission electron microscopy has shown an increased atom contrast for carbon materials, indicating that amplitude contrast contributions increase at a higher rate than phase contrast and inelastic scattering. Here, we st...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.01.023

    authors: Majorovits E,Angert I,Kaiser U,Schröder RR

    更新日期:2016-02-23 00:00:00

  • Channel properties of the purified acetylcholine receptor from Torpedo californica reconstituted in planar lipid bilayer membranes.

    abstract::The electrophysiological properties of the cation channel of the purified nicotinic acetylcholine receptor (AChR) reconstituted in planar lipid bilayers were characterized. Single-channel currents were activated by acetylcholine, carbamylcholine and suberyldicholine. The single channel conductance (28 pS in 0.3 M NaCl...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(84)84145-4

    authors: Montal M,Labarca P,Fredkin DR,Suarez-Isla BA

    更新日期:1984-01-01 00:00:00

  • Interaction of Tet repressor with operator DNA and with tetracycline studied by infrared and Raman spectroscopy.

    abstract::Tet repressor (TetR) is involved in the most abundant mechanism of tetracycline (Tc) resistance of gram-negative bacteria. Raman spectra were measured for the class D TetR protein, for an oligodeoxyribonucleotide with sequence corresponding to operator site O1, and for the TetR:oligonucleotide complex. TetR forms a co...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(98)77767-7

    authors: Krafft C,Hinrichs W,Orth P,Saenger W,Welfle H

    更新日期:1998-01-01 00:00:00

  • Time-resolved resonance Raman characterization of the bL550 intermediate and the two dark-adapted bRDA/560 forms of bacteriorhodopsin.

    abstract::The resonance Raman spectrum of the second intermediate in the bacteriorhodopsin cycle, bL550, is obtained by a simple flow technique. The Schiff base linkage in this intermediate appears to be protonated, contrary to previous suggestion. The fingerprint region of the spectrum of bL550 does not closely match those of ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(79)85269-8

    authors: Terner J,Hsieh CL,El-Sayed MA

    更新日期:1979-06-01 00:00:00

  • Laser light-scattering studies of bull spermatozoa. I. Orientational effects.

    abstract::Calculations based on the known dimensions of bull spermatozoa show that the scattered light intensity is strongly dependent upon the relative orientation of the particle to the incident beam. The magnitude of this effect of apparently much greater than for other systems where motility has been investigated by dynamic...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(80)85046-6

    authors: Harvey JD,Woolford MW

    更新日期:1980-07-01 00:00:00

  • Anisotropy of the Coulomb interaction between folded proteins: consequences for mesoscopic aggregation of lysozyme.

    abstract::Toward quantitative description of protein aggregation, we develop a computationally efficient method to evaluate the potential of mean force between two folded protein molecules that allows for complete sampling of their mutual orientation. Our model is valid at moderate ionic strengths and accounts for the actual ch...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.03.025

    authors: Chan HY,Lankevich V,Vekilov PG,Lubchenko V

    更新日期:2012-04-18 00:00:00

  • Stretch-activated cation channels in human fibroblasts.

    abstract::Nonconfluent fibroblasts are relatively depolarized when compared with confluent fibroblasts, and transient hyperpolarizations result from a range of external stimuli as well as internal cellular activities. This electrical activity ceases, along with growth and mitogenic activity, when the cells become confluent. A c...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(88)82944-8

    authors: Stockbridge LL,French AS

    更新日期:1988-07-01 00:00:00

  • Distribution of ganglioside GM1 in L-alpha-dipalmitoylphosphatidylcholine/cholesterol monolayers: a model for lipid rafts.

    abstract::The distribution of low concentrations of ganglioside GM1 in L-alpha-dipalmitoylphosphatidylcholine (DPPC) and DPPC/cholesterol monolayers supported on mica has been studied using atomic force microscopy (AFM). The monolayers studied correspond to a pure gel phase and a mixture of liquid-expanded (LE) and liquid-conde...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(00)76516-7

    authors: Yuan C,Johnston LJ

    更新日期:2000-11-01 00:00:00

  • Interaction of melittin with membrane cholesterol: a fluorescence approach.

    abstract::We have monitored the organization and dynamics of the hemolytic peptide melittin in membranes containing cholesterol by utilizing the intrinsic fluorescence properties of its functionally important sole tryptophan residue and circular dichroism spectroscopy. The significance of this study is based on the fact that th...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.043596

    authors: Raghuraman H,Chattopadhyay A

    更新日期:2004-10-01 00:00:00

  • Octopus photoreceptor membranes. Surface charge density and pK of the Schiff base of the pigments.

    abstract::The chromophore of octopus rhodopsin is 11-cis retinal, linked via a protonated Schiff base to the protein backbone. Its stable photoproduct, metarhodopsin, has all-trans retinal as its chromphore. The Schiff base of acid metarhodopsin (lambda max = 510 nm) is protonated, whereas that of alkaline metarhodopsin (lambda...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(90)82394-8

    authors: Koutalos Y,Ebrey TG,Gilson HR,Honig B

    更新日期:1990-08-01 00:00:00

  • Stark effect experiments in cytochrome c-type proteins: structural hierarchies.

    abstract::We performed hole-burning Stark effect experiments on cytochrome c in which the iron of the herne was either removed or replaced by Zn. According to the experiments, the free-base compound has an effective inversion center, even in the protein. The Zn compound, on the other hand, shows quite peculiar features: in the ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79237-8

    authors: Köhler M,Gafert J,Friedrich J,Vanderkooi JM,Laberge M

    更新日期:1996-07-01 00:00:00

  • Temperature-dependent folding pathways of Pin1 WW domain: an all-atom molecular dynamics simulation of a Gō model.

    abstract::We study the folding thermodynamics and kinetics of the Pin1 WW domain, a three-stranded beta-sheet protein, by using all-atom (except nonpolar hydrogens) discontinuous molecular dynamics simulations at various temperatures with a Gō model. The protein exhibits a two-state folding kinetics near the folding transition ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.102095

    authors: Luo Z,Ding J,Zhou Y

    更新日期:2007-09-15 00:00:00