Molecular dynamics simulations of Guanine quadruplex loops: advances and force field limitations.

Abstract:

:A computational analysis of d(GGGGTTTTGGGG)(2) guanine quadruplexes containing either lateral or diagonal four-thymidine loops was carried out using molecular dynamics (MD) simulations in explicit solvent, locally enhanced sampling (LES) simulations, systematic conformational search, and free energy molecular-mechanics, Poisson Boltzmann, surface area (MM-PBSA) calculations with explicit inclusion of structural monovalent cations. The study provides, within the approximations of the applied all-atom additive force field, a qualitatively complete analysis of the available loop conformational space. The results are independent of the starting structures. Major conformational transitions not seen in conventional MD simulations are observed when LES is applied. The favored LES structures consistently provide lower free energies (as estimated by molecular-mechanics, Poisson Boltzmann, surface area) than other structures. Unfortunately, the predicted optimal structure for the diagonal loop arrangement differs substantially from the atomic resolution experiments. This result is attributed to force field deficiencies, such as the potential misbalance between solute-cation and solvent-cation terms. The MD simulations are unable to maintain the stable coordination of the monovalent cations inside the diagonal loops as reported in a recent x-ray study. The optimal diagonal and lateral loop arrangements appear to be close in energy although a proper inclusion of the loop monovalent cations could stabilize the diagonal architecture.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Fadrná E,Spacková N,Stefl R,Koca J,Cheatham TE 3rd,Sponer J

doi

10.1529/biophysj.103.034751

subject

Has Abstract

pub_date

2004-07-01 00:00:00

pages

227-42

issue

1

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(04)73512-2

journal_volume

87

pub_type

杂志文章
  • Fluorescence lifetime imaging microscopy (flimscopy). Methodology development and application to studies of endosome fusion in single cells.

    abstract::A new method of fluorescence microscopy for cell imaging has been developed that takes advantage of the spatial variations of fluorescence lifetimes in single cells as a source of image contrast, and thus it is named "fluorescence lifetime imaging microscopy (flimscopy)". Since time-resolved fluorescence measurements ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81427-9

    authors: Oida T,Sako Y,Kusumi A

    更新日期:1993-03-01 00:00:00

  • Use of Fourier series for the analysis of biological systems.

    abstract::In an attempt to quantitate the physical behavior of biological systems, Fourier analysis has been applied to the respiratory and circulatory systems by a number of investigators. The validity of this application has been questioned on the basis that these systems are nonlinear and not strictly periodic. If these obje...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(66)86657-2

    authors: Attinger EO,Anné A,McDonald DA

    更新日期:1966-05-01 00:00:00

  • Lipid Droplet Phase Transition in Freezing Cat Embryos and Oocytes Probed by Raman Spectroscopy.

    abstract::Embryo and oocyte cryopreservation is a widely used technology for cryopreservation of genetic resources. One limitation of cryopreservation is the low tolerance to freezing observed for oocytes and embryos rich in lipid droplets. We apply Raman spectroscopy to investigate freezing of lipid droplets inside cumulus-ooc...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2018.06.019

    authors: Okotrub KA,Mokrousova VI,Amstislavsky SY,Surovtsev NV

    更新日期:2018-08-07 00:00:00

  • Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation.

    abstract::We present a hybrid computational methodology to predict multiple energetically accessible conformations for G protein-coupled receptors (GPCRs) that might play a role in binding to ligands and different signaling partners. To our knowledge, this method, termed ActiveGEnSeMBLE, enables the first quantitative energy pr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.04.028

    authors: Dong SS,Goddard WA 3rd,Abrol R

    更新日期:2016-06-21 00:00:00

  • The effect of diffusion on the binding of membrane-bound receptors to coated pits.

    abstract::We have formulated a kinetic model for the primary steps that occur at the cell membrane during receptor-mediated endocytosis. This model includes the diffusion of receptor molecules, the binding of receptors to coated pits, the loss of coated pits by invagination, and random reinsertion of receptors and coated pits. ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(85)83879-0

    authors: Keizer J,Ramirez J,Peacock-López E

    更新日期:1985-01-01 00:00:00

  • Regulation of protein mobility in cell membranes: a dynamic corral model.

    abstract::We analyze a two-state stochastic corral model for regulation of protein diffusion in a cell membrane. This model could mimic control of protein transport in the membrane by the cytoskeleton. The dynamic corral acts as a gate which when open permits an otherwise trapped protein to escape to a neighboring corral in the...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(00)76579-9

    authors: Leitner DM,Brown FL,Wilson KR

    更新日期:2000-01-01 00:00:00

  • A slow component of gating current in crayfish giant axons resembles inactivation charge movement.

    abstract::Recent experimental evidence from a number of preparations indicates that sodium channel inactivation may be intrinsically voltage sensitive. Intrinsically voltage sensitive inactivation should produce a charge movement. Crayfish giant axons provide a unique opportunity to reexamine the slower components of gating cur...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(83)84434-8

    authors: Swenson RP Jr

    更新日期:1983-03-01 00:00:00

  • Procedure for testing kinetic models of the photocycle of bacteriorhodopsin.

    abstract::Given some simple kinetic models of the photocycle of bacteriorhodopsin (bR) and data taken at many wavelengths and under conditions that avoid photoselection and steady-state cycling complications, it is shown how to extract the apparent rate constants and the spectra of the intermediates. Special consideration was g...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(82)84543-8

    authors: Nagle JF,Parodi LA,Lozier RH

    更新日期:1982-05-01 00:00:00

  • Polarized infrared spectroscopy of oriented purple membrane.

    abstract::Polarized Fourier transform infrared spectroscopy has been used to study the structure of purple membrane from Halobacterium halobium. Membranes were oriented by drying a suspension of membrane fragments onto Irtran-4 slides. Dichroism measurements of the amide I, II and A peaks were used to find the average spatial o...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(79)85317-5

    authors: Rothschild KJ,Clark NA

    更新日期:1979-03-01 00:00:00

  • An equilibrium model for the combined effect of macromolecular crowding and surface adsorption on the formation of linear protein fibrils.

    abstract::The formation of linear protein fibrils has previously been shown to be enhanced by volume exclusion or crowding in the presence of a high concentration of chemically inert protein or polymer, and by adsorption to membrane surfaces. An equilibrium mesoscopic model for the combined effect of both crowding and adsorptio...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.12.033

    authors: Hoppe T,Minton AP

    更新日期:2015-02-17 00:00:00

  • Diffusion of green fluorescent protein in the aqueous-phase lumen of endoplasmic reticulum.

    abstract::The endoplasmic reticulum (ER) is the major compartment for the processing and quality control of newly synthesized proteins. Green fluorescent protein (GFP) was used as a noninvasive probe to determine the viscous properties of the aqueous lumen of the ER. GFP was targeted to the ER lumen of CHO cells by transient tr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)77438-2

    authors: Dayel MJ,Hom EF,Verkman AS

    更新日期:1999-05-01 00:00:00

  • Calcium transients and the effect of a photolytically released calcium chelator during electrically induced contractions in rabbit rectococcygeus smooth muscle.

    abstract::Intracellular Ca2+ was determined with the fura-2 technique during electrically induced contractions in the rabbit rectococcygeus smooth muscle at 22 degreesC. The muscles were electrically activated to give short, reproducible contractions. Intracellular [Ca2+] increased during activation; the increase in [Ca2+] prec...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(98)77630-1

    authors: Arner A,Malmqvist U,Rigler R

    更新日期:1998-10-01 00:00:00

  • Modulation of nanotube formation by structural modifications of sphingolipids.

    abstract::Galactosylceramides (GalCers) containing nervonoyl (24:1(Delta15(cis))) acyl chains have the capacity to assemble into nanotubular microstructures in excess water (. Biophys. J. 69:1976-1986). To define the structural parameters that modulate nanotube formation, GalCer derivatives were synthesized that contained cis m...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)76892-X

    authors: Kulkarni VS,Boggs JM,Brown RE

    更新日期:1999-07-01 00:00:00

  • ORGANIZATION AND DISORGANIZATION OF COLLAGEN.

    abstract::The organization of the normal collagen molecule and fibrils is reviewed and the detection, assay, and isolation of a collagenolytic enzyme from amphibian tadpole tissue are described and its possible significance in metamorphosis is discussed ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/s0006-3495(64)86928-9

    authors: GROSS J

    更新日期:1964-01-01 00:00:00

  • Chromatin decondensation and nuclear softening accompany Nanog downregulation in embryonic stem cells.

    abstract::The interplay between epigenetic modification and chromatin compaction is implicated in the regulation of gene expression, and it comprises one of the most fascinating frontiers in cell biology. Although a complete picture is still lacking, it is generally accepted that the differentiation of embryonic stem (ES) cells...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.10.015

    authors: Chalut KJ,Höpfler M,Lautenschläger F,Boyde L,Chan CJ,Ekpenyong A,Martinez-Arias A,Guck J

    更新日期:2012-11-21 00:00:00

  • The dependence of impulse propagation speed on firing frequency, dispersion, for the Hodgkin-Huxley model.

    abstract::Propagation speed of an impulse is influenced by previous activity. A pulse following its predecessor too closely may travel more slowly than a solitary pulse. In contrast, for some range of interspike intervals, a pulse may travel faster than normal because of a possible superexcitable phase of its predecessor's wake...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(81)84847-3

    authors: Miller RN,Rinzel J

    更新日期:1981-05-01 00:00:00

  • Kinetics and thermodynamics of association of a phospholipid derivative with lipid bilayers in liquid-disordered and liquid-ordered phases.

    abstract::We have measured the rates of insertion into, desorption from, and spontaneous interlayer translocation (flip-flop) in liquid-disordered and liquid-ordered phase lipid bilayer membranes, of the fluorescent phospholipid derivative NBD-dimyristoylphosphatidyl ethanolamine. This study made use of a recently described met...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.040576

    authors: Abreu MS,Moreno MJ,Vaz WL

    更新日期:2004-07-01 00:00:00

  • Effect of caffeine on DNA synthesis in mammalian cells.

    abstract::Alkaline sucrose sedimentation studies of DNA from mouse lymphoma cells (L5178Y) treated with caffeine have demonstrated the following effects. Caffeine (at a concentration of 1.6 mM) does not introduce strand breaks into preformed DNA nor does it inhibit the rejoining of gamma-ray-induced strand breaks. Although it d...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(72)86165-4

    authors: Lehmann AR

    更新日期:1972-10-01 00:00:00

  • Detection and characterization of individual intermolecular bonds using optical tweezers.

    abstract::The development of scanning probe techniques has made it possible to examine protein-protein interactions at the level of individual molecular pairs. A calibrated optical tweezers, along with immunoglobulin G (IgG)-coated polystyrene microspheres, has been used to detect individual surface-linked Staphylococcus protei...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(01)76263-7

    authors: Stout AL

    更新日期:2001-06-01 00:00:00

  • Glycosphingolipid fatty acid arrangement in phospholipid bilayers: cholesterol effects.

    abstract::Deuterium wide line NMR spectroscopy was used to study cholesterol effects on the ceramide portions of two glycosphingolipids (GSLs) distributed as minor components in fluid membranes. The common existence of very long fatty acids on GSLs was taken into account by including one glycolipid species with fatty acid chain...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(95)80173-6

    authors: Morrow MR,Singh D,Lu D,Grant CW

    更新日期:1995-01-01 00:00:00

  • Structure of gel phase DMPC determined by X-ray diffraction.

    abstract::The structure of fully hydrated gel phase dimyristoylphosphatidylcholine lipid bilayers was obtained at 10 degrees C. Oriented lipid multilayers were used to obtain high signal-to-noise intensity data. The chain tilt angle and an estimate of the methylene electron density were obtained from wide angle reflections. The...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(02)75333-2

    authors: Tristram-Nagle S,Liu Y,Legleiter J,Nagle JF

    更新日期:2002-12-01 00:00:00

  • X-ray scattering from labeled membranes.

    abstract::We present a new method for the determination of structural parameters in biological membranes. Recording the continuous scattering of heavy-atom labeled membranes and applying elementary Fourier methods we obtain the scattering of the heavy-atom distribution alone. The details of this distribution are explored by dev...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(79)85190-5

    authors: Stamatoff J,Bilash T,Ching Y,Eisenberger P

    更新日期:1979-12-01 00:00:00

  • Effect of polyethyleneglycol-phospholipids on aggregate structure in preparations of small unilamellar liposomes.

    abstract::Phospholipids with covalently attached poly(ethylene glycol) (PEG lipids) are commonly used for the preparation of long circulating liposomes. Although it is well known that lipid/PEG-lipid mixed micelles may form above a certain critical concentration of PEG-lipid, little is known about the effects of PEG-lipids on l...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(97)78066-4

    authors: Edwards K,Johnsson M,Karlsson G,Silvander M

    更新日期:1997-07-01 00:00:00

  • Inhibition of lactoperoxidase by its own catalytic product: crystal structure of the hypothiocyanate-inhibited bovine lactoperoxidase at 2.3-A resolution.

    abstract::To the best of our knowledge, this is the first report on the structure of product-inhibited mammalian peroxidase. Lactoperoxidase is a heme containing an enzyme that catalyzes the inactivation of a wide range of microorganisms. In the presence of hydrogen peroxide, it preferentially converts thiocyanate ion into a to...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2008.09.019

    authors: Singh AK,Singh N,Sharma S,Shin K,Takase M,Kaur P,Srinivasan A,Singh TP

    更新日期:2009-01-01 00:00:00

  • Information-theoretic significance of Gibbs energy supply to editing mechanisms.

    abstract::If a branched multistep editing mechanism is implemented by an enzyme with a single site for the specific substrates, there is no reason to believe that the number of testing steps is fixed and cannot be controlled by some external factors. The paper considers the mechanisms of single- or multistep editing done in res...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(82)84469-X

    authors: Kremen A

    更新日期:1982-11-01 00:00:00

  • Direct observation of poloxamer 188 insertion into lipid monolayers.

    abstract::P188, a triblock copolymer of the form poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) helps seal electroporated cell membranes, arresting the leakage of intracellular materials from the damaged cells. To explore the nature of the interaction between P188 and cell membranes, we have constructed a model...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(02)75499-4

    authors: Maskarinec SA,Hannig J,Lee RC,Lee KY

    更新日期:2002-03-01 00:00:00

  • Asymmetric Phosphatidylethanolamine Distribution Controls Fusion Pore Lifetime and Probability.

    abstract::Little attention has been given to how the asymmetric lipid distribution of the plasma membrane might facilitate fusion pore formation during exocytosis. Phosphatidylethanolamine (PE), a cone-shaped phospholipid, is predominantly located in the inner leaflet of the plasma membrane and has been proposed to promote memb...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2017.09.014

    authors: Kreutzberger AJB,Kiessling V,Liang B,Yang ST,Castle JD,Tamm LK

    更新日期:2017-11-07 00:00:00

  • Characterization of the chromophore of the third rhodopsin-like pigment of Halobacterium halobium and its photoproduct.

    abstract::Halobacterium halobium contains at least three retinal-containing pigments: bacteriorhodopsin, halorhodopsin, and a third rhodopsin-like pigment (tR) absorbing at approximately 590 nm, tR590. Illumination of tR590 gives rise to a very long-lived blue absorbing photoproduct, tR370. Using high-performance liquid chromat...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(85)83969-2

    authors: Tsuda M,Nelson B,Chang CH,Govindjee R,Ebrey TG

    更新日期:1985-05-01 00:00:00

  • A mathematical explanation of an increase in bacterial swimming speed with viscosity in linear-polymer solutions.

    abstract::Bacterial swimming speed is sometimes known to increase with viscosity. This phenomenon is peculiar to bacterial motion. Berg and Turner (Nature. 278:349-351, 1979) indicated that the phenomenon was caused by a loose, quasi-rigid network formed by polymer molecules that were added to increase viscosity. We mathematica...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(02)75204-1

    authors: Magariyama Y,Kudo S

    更新日期:2002-08-01 00:00:00

  • Analysis of internal motion of single tryptophan in Streptomyces subtilisin inhibitor from its picosecond time-resolved fluorescence.

    abstract::A mode of internal motion of single tryptophan, Trp 86, of Streptomyces subtilisin inhibitor, was analyzed from its time-resolved fluorescence. The intensity and anisotropy decays of Trp 86 were measured in the picosecond range. These decays were analyzed with theoretical expressions derived assuming that the indole r...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80548-X

    authors: Tanaka F,Tamai N,Mataga N,Tonomura B,Hiromi K

    更新日期:1994-08-01 00:00:00