Modeling Loop Composition and Ion Concentration Effects in RNA Hairpin Folding Stability.

Abstract:

:The ability to accurately predict RNA hairpin structure and stability for different loop sequences and salt conditions is important for understanding, modeling, and designing larger RNA folds. However, traditional RNA secondary structure models cannot treat loop-sequence and ionic effects on RNA hairpin folding. Here, we describe a general, three-dimensional (3D) conformation-based computational method for modeling salt concentration-dependent conformational distributions and the detailed 3D structures for a set of three RNA hairpins that contain a variable, 15-nucleotide loop sequence. For a given RNA sequence, the new, to our knowledge, method integrates a Vfold2D two-dimensional structure folding model with IsRNA coarse-grained molecular dynamics 3D folding simulations and Monte Carlo tightly bound ion estimations of ion-mediated electrostatic interactions. The model predicts free-energy landscapes for the different RNA hairpin-forming sequences with variable salt conditions. The theoretically predicted results agree with the experimental fluorescence measurements, validating the strategy. Furthermore, the theoretical model goes beyond the experimental results by enabling in-depth 3D structural analysis, revealing energetic mechanisms for the sequence- and salt-dependent folding stability. Although the computational framework presented here is developed for RNA hairpin systems, the general method may be applied to investigate other RNA systems, such as multiway junctions or pseudoknots in mixed metal ion solutions.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Zhao C,Zhang D,Jiang Y,Chen SJ

doi

10.1016/j.bpj.2020.07.042

subject

Has Abstract

pub_date

2020-10-06 00:00:00

pages

1439-1455

issue

7

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(20)30675-5

journal_volume

119

pub_type

杂志文章
  • Reconstitution of membrane proteins into giant unilamellar vesicles via peptide-induced fusion.

    abstract::In this work, we present a protocol to reconstitute membrane proteins into giant unilamellar vesicles (GUV) via peptide-induced fusion. In principle, GUV provide a well-defined lipid matrix, resembling a close-to-native state for biophysical studies, including optical microspectroscopy, of transmembrane proteins at th...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(01)75801-8

    authors: Kahya N,Pécheur EI,de Boeij WP,Wiersma DA,Hoekstra D

    更新日期:2001-09-01 00:00:00

  • Kinetic Analysis of Lipid Metabolism in Breast Cancer Cells via Nonlinear Optical Microscopy.

    abstract::Investigating the behavior of breast cancer cells via reaction kinetics may help unravel the mechanisms that underlie metabolic changes in tumors. However, obtaining human in vivo kinetic data is challenging because of difficulties associated with measuring these parameters. Nondestructive methods of measuring lipid c...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2020.06.007

    authors: Hou J,Reid NE,Tromberg BJ,Potma EO

    更新日期:2020-07-21 00:00:00

  • Ion coordination in the amphotericin B channel.

    abstract::The antifungal polyene antibiotic amphotericin B forms channels in lipid membranes that are permeable to ions, water, and nonelectrolytes. Anion, cation, and ion pair coordination in the water-filled pore of the "barrel" unit of the channels was studied by molecular dynamics simulations. Unlike the case of the gramici...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79491-2

    authors: Khutorsky V

    更新日期:1996-12-01 00:00:00

  • Temperature-Induced Catch-Slip to Slip Bond Transit in Plasmodium falciparum-Infected Erythrocytes.

    abstract::Plasmodium falciparum malaria-infected red blood cells (IRBCs), or erythrocytes, avoid splenic clearance by adhering to host endothelium. Upregulation of endothelial receptors intercellular adhesion molecule-1 (ICAM-1) and cluster of differentiation 36 (CD36) are associated with severe disease pathology. Most in vitro...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.11.016

    authors: Lim YB,Thingna J,Kong F,Dao M,Cao J,Lim CT

    更新日期:2020-01-07 00:00:00

  • Improved resolution of tertiary structure elasticity in muscle protein.

    abstract::Rearrangement of tertiary structure in response to mechanical force (termed tertiary structure elasticity) in the tandem Ig chain is the first mode of elastic response for muscle protein titin. Tertiary structure elasticity occurs at low stretching forces (few tens of pN), and was described at atomic resolution in a r...

    journal_title:Biophysical journal

    pub_type: 信件

    doi:10.1016/j.bpj.2011.01.019

    authors: Hsin J,Schulten K

    更新日期:2011-02-16 00:00:00

  • Orientation of adsorbed cytochrome c as a function of the electrical potential of the interface studied by total internal reflection fluorescence.

    abstract::A method for determination of the orientation of adsorbed structure-stable proteins using Total Internal Reflection Fluorescence is outlined. The theory has been elaborated for orientation studies on adsorbed free base cytochrome c, of which the prophyrin can be used as an intrinsic fluorescent label. The ratio of flu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(90)82616-3

    authors: Fraaije JG,Kleijn JM,van der Graaf M,Dijt JC

    更新日期:1990-05-01 00:00:00

  • Primary reactions of the LOV2 domain of phototropin studied with ultrafast mid-infrared spectroscopy and quantum chemistry.

    abstract::Phototropins, major blue-light receptors in plants, are sensitive to blue light through a pair of flavin mononucleotide (FMN)-binding light oxygen and voltage (LOV) domains, LOV1 and LOV2. LOV2 undergoes a photocycle involving light-driven covalent adduct formation between a conserved cysteine and the FMN C(4a) atom. ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2009.01.066

    authors: Alexandre MT,Domratcheva T,Bonetti C,van Wilderen LJ,van Grondelle R,Groot ML,Hellingwerf KJ,Kennis JT

    更新日期:2009-07-08 00:00:00

  • Electron-spin resonance study of aggregation of gramicidin in dipalmitoylphosphatidylcholine bilayers and hydrophobic mismatch.

    abstract::The effect of aggregation of gramicidin A' (GA) on the phase structure of dipalmitoylphosphatidylcholine (DPPC) multilamellar vesicles was studied by cw-ESR using a chain-labeled lipid (16PC) at temperatures between 30 degrees and 45 degreesC that span the main phase transition of DPPC. Boundary lipids were observed o...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(99)77195-X

    authors: Ge M,Freed JH

    更新日期:1999-01-01 00:00:00

  • Interactions of the M2delta segment of the acetylcholine receptor with lipid bilayers: a continuum-solvent model study.

    abstract::M2delta, one of the transmembrane segments of the nicotinic acetylcholine receptor, is a 23-amino-acid peptide, frequently used as a model for peptide-membrane interactions. In this and the companion article we describe studies of M2delta-membrane interactions, using two different computational approaches. In the pres...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74785-7

    authors: Kessel A,Haliloglu T,Ben-Tal N

    更新日期:2003-12-01 00:00:00

  • Resonant and localized breathing modes in terminal regions of the DNA double helix.

    abstract::A Green's function approach is used in constructing a dynamic model of a semi-infinite length of the DNA homopolymer B poly(d) . poly(d). Considerable attention is focused on the hydrogen bond stretching close to the terminus. A melting (or breathing) coordinate (M) is defined as an average over the three linking hydr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(81)84789-3

    authors: Putnam BF,Van Zandt LL,Prohofsky EW,Mei WN

    更新日期:1981-08-01 00:00:00

  • The role of membrane stiffness and actin turnover on the force exerted by DRG lamellipodia.

    abstract::We used optical tweezers to analyze the effect of jasplakinolide and cyclodextrin on the force exerted by lamellipodia from developing growth cones (GCs) of isolated dorsal root ganglia (DRG) neurons. We found that 25 nM of jasplakinolide, which is known to inhibit actin filament turnover, reduced both the maximal exe...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2012.04.036

    authors: Amin L,Ercolini E,Shahapure R,Migliorini E,Torre V

    更新日期:2012-06-06 00:00:00

  • Focal adhesion kinase stabilizes the cytoskeleton.

    abstract::Focal adhesion kinase (FAK) is a central focal adhesion protein that promotes focal adhesion turnover, but the role of FAK for cell mechanical stability is unknown. We measured the mechanical properties of wild-type (FAKwt), FAK-deficient (FAK-/-), FAK-silenced (siFAK), and siControl mouse embryonic fibroblasts by mag...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2011.09.043

    authors: Fabry B,Klemm AH,Kienle S,Schäffer TE,Goldmann WH

    更新日期:2011-11-02 00:00:00

  • Refinement of OprH-LPS Interactions by Molecular Simulations.

    abstract::The outer membrane (OM) of Gram-negative bacteria is composed of lipopolysaccharide (LPS) in the outer leaflet and phospholipids in the inner leaflet. The outer membrane protein H (OprH) of Pseudomonas aeruginosa provides an increased stability to the OMs by directly interacting with LPS. Here we report the influence ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.12.006

    authors: Lee J,Patel DS,Kucharska I,Tamm LK,Im W

    更新日期:2017-01-24 00:00:00

  • Folding, misfolding, and amyloid protofibril formation of WW domain FBP28.

    abstract::We study the folding mechanism of a triple beta-strand WW domain from the Formin binding protein 28 (FBP28) at atomic resolution with explicit water model using replica exchange molecular dynamics computer simulations. Extended sampling over a wide range of temperatures to obtain the free energy, enthalpy, and entropy...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.076406

    authors: Mu Y,Nordenskiöld L,Tam JP

    更新日期:2006-06-01 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

  • Water secretion associated with exocytosis in endocrine cells revealed by micro forcemetry and evanescent wave microscopy.

    abstract::It has been a long belief that release of substances from the cell to the extracellular milieu by exocytosis is completed by diffusion of the substances from secretory vesicles through the fusion pore. Involvement of any mechanical force that may be superposed on the diffusion to enhance the releasing process has not ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(02)75159-X

    authors: Tsuboi T,Kikuta T,Sakurai T,Terakawa S

    更新日期:2002-07-01 00:00:00

  • Measuring the Refractive Index of Bovine Corneal Stromal Cells Using Quantitative Phase Imaging.

    abstract::The cornea is the primary refractive lens in the eye and transmits >90% of incident visible light. It has been suggested that the development of postoperative corneal haze could be due to an increase in light scattering from activated corneal stromal cells. Quiescent keratocytes are thought to produce crystallins that...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2015.08.046

    authors: Gardner SJ,White N,Albon J,Knupp C,Kamma-Lorger CS,Meek KM

    更新日期:2015-10-20 00:00:00

  • Osmotic pressure and packaging structure of caged DNA.

    abstract::We present a theoretical model for aqueous solutions of double-stranded (ds) DNA with explicit consideration of electrostatic interactions, excluded-volume effects, van der Waals attractions, and salt ions. With reasonable parameters estimated from the DNA structure and experimental data for electrolytes, we are able ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.112508

    authors: Li Z,Wu J,Wang ZG

    更新日期:2008-02-01 00:00:00

  • Dynamics of myosin-driven skeletal muscle contraction: I. Steady-state force generation.

    abstract::Skeletal muscle contraction is a canonical example of motor-driven force generation. Despite the long history of research in this topic, a mechanistic explanation of the collective myosin force generation is lacking. We present a theoretical model of muscle contraction based on the conformational movements of individu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.056846

    authors: Lan G,Sun SX

    更新日期:2005-06-01 00:00:00

  • Effect of ion-binding and chemical phospholipid structure on the nanomechanics of lipid bilayers studied by force spectroscopy.

    abstract::The nanomechanical response of supported lipid bilayers has been studied by force spectroscopy with atomic force microscopy. We have experimentally proved that the amount of ions present in the measuring system has a strong effect on the force needed to puncture a 1,2-dimyristoyl-sn-glycero-3-phosphocholine bilayer wi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.105.064030

    authors: Garcia-Manyes S,Oncins G,Sanz F

    更新日期:2005-09-01 00:00:00

  • Multifocal fluorescence microscope for fast optical recordings of neuronal action potentials.

    abstract::In recent years, optical sensors for tracking neural activity have been developed and offer great utility. However, developing microscopy techniques that have several kHz bandwidth necessary to reliably capture optically reported action potentials (APs) at multiple locations in parallel remains a significant challenge...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.12.005

    authors: Shtrahman M,Aharoni DB,Hardy NF,Buonomano DV,Arisaka K,Otis TS

    更新日期:2015-02-03 00:00:00

  • Parametrization of direct and soft steric-undulatory forces between DNA double helical polyelectrolytes in solutions of several different anions and cations.

    abstract::Directly measured forces between DNA helices in ordered arrays have been reduced to simple force coefficients and mathematical expressions for the interactions between pairs of molecules. The tabulated force parameters and mathematical expressions can be applied to parallel molecules or, by transformation, to skewed m...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80877-X

    authors: Podgornik R,Rau DC,Parsegian VA

    更新日期:1994-04-01 00:00:00

  • Structure and dynamics of Escherichia coli chemosensory receptors. Engineered sulfhydryl studies.

    abstract::Cysteine residues introduced by site-directed mutagenesis have been used to probe the conformation and dynamics of two receptors in the E. coli chemotaxis pathway. (a) Thermal motions of the polypeptide backbone were investigated in the periplasmic D-galactose and D-glucose receptor, a globular protein of known struct...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(92)81806-4

    authors: Careaga CL,Falke JJ

    更新日期:1992-04-01 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

  • Effects of bath resistance on action potentials in the squid giant axon: myocardial implications.

    abstract::This study presents a simplified version of the quasi-one-dimensional theory (Wu, J., E. A. Johnson, and J. M. Kootsey. 1996. A quasi-one-dimensional theory for anisotropic propagation of excitation in cardiac muscle. Biophys. J. 71:2427-2439) with two components of the extracellular current, along and perpendicular t...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(97)78265-1

    authors: Wu J,Wikswo JP Jr

    更新日期:1997-11-01 00:00:00

  • Molecular dynamics simulations of lipid vesicle fusion in atomic detail.

    abstract::The fusion of a membrane-bounded vesicle with a target membrane is a key step in intracellular trafficking, exocytosis, and drug delivery. Molecular dynamics simulations have been used to study the fusion of small unilamellar vesicles composed of a dipalmitoyl-phosphatidylcholine (DPPC)/palmitic acid 1:2 mixture in at...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.103572

    authors: Knecht V,Marrink SJ

    更新日期:2007-06-15 00:00:00

  • Weighted-ensemble Brownian dynamics simulations for protein association reactions.

    abstract::A new method, weighted-ensemble Brownian dynamics, is proposed for the simulation of protein-association reactions and other events whose frequencies of outcomes are constricted by free energy barriers. The method features a weighted ensemble of trajectories in configuration space with energy levels dictating the prop...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79552-8

    authors: Huber GA,Kim S

    更新日期:1996-01-01 00:00:00

  • The effects of non-identifiability on testing for detailed balance in aggregated Markov models for ion-channel gating.

    abstract::Aggregated Markov models are a widely used tool to model patch clamp data measured from single ion channels. These channels must obey the principle of detailed balance in thermodynamic equilibrium; otherwise, the channel is driven by an external source of energy. We investigate the power of a likelihood ratio test for...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(00)76529-5

    authors: Wagner M,Timmer J

    更新日期:2000-12-01 00:00:00

  • Intrinsic electric fields and proton diffusion in immobilized protein membranes. Effects of electrolytes and buffers.

    abstract::We present a theory for proton diffusion through an immobilized protein membrane perfused with an electrolyte and a buffer. Using a Nernst-Planck equation for each species and assuming local charge neutrality, we obtain two coupled nonlinear diffusion equations with new diffusion coefficients dependent on the concentr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(79)85274-1

    authors: Zabusky NJ,Deem GS

    更新日期:1979-01-01 00:00:00

  • Structural and functional similarities between the nucleotide-binding domains of CFTR and GTP-binding proteins.

    abstract::The opening and closing of the CFTR Cl- channel are regulated by ATP hydrolysis at its two nucleotide binding domains (NBDs). However, the mechanism and functional significance of ATP hydrolysis are unknown. Sequence similarity between the NBDs of CFTR and GTP-binding proteins suggested the NBDs might have a structure...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(95)80113-X

    authors: Carson MR,Welsh MJ

    更新日期:1995-12-01 00:00:00