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 atomic detail. The simulations were performed at 350-370 K and mimicked the temperature- and pH-induced fusion of DPPC/palmitic acid vesicles from experiments by others. To make the calculations computationally feasible, a vesicle simulated at periodic boundary conditions was fused with its periodic image. Starting from a preformed stalk between the outer leaflets of the vesicle and its periodic image, a hemifused state formed within 2 ns. In one out of six simulations, a transient pore formed close to the stalk, resulting in the mixing of DPPC lipids between the outer and the inner leaflet. The hemifused state was (meta)stable on a timescale of up to 11 ns. Forcing a single lipid into the interior of the hemifusion diaphragm induced the formation and expansion of a fusion pore on a nanosecond timescale. This work opens the perspective to study a wide variety of mesoscopic biological processes in atomic detail.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Knecht V,Marrink SJ

doi

10.1529/biophysj.106.103572

subject

Has Abstract

pub_date

2007-06-15 00:00:00

pages

4254-61

issue

12

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(07)71227-4

journal_volume

92

pub_type

杂志文章
  • Simultaneous measurement of ciliary beating and intracellular calcium.

    abstract::A novel system for measuring, simultaneously, ciliary beating and intracellular free calcium is presented. The advantages and dynamic nature of the system are demonstrated by measuring the effects of the calcium ionophore lonomycin and of extracellular ATP on ciliated rabbit trachea. The results are discussed with reg...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80492-8

    authors: Korngreen A,Priel Z

    更新日期:1994-07-01 00:00:00

  • Activation of skinned trabeculae of the guinea pig induced by laser photolysis of caged ATP.

    abstract::The kinetics of force production in chemically skinned trabeculae from the guinea pig were studied by laser photolysis of caged ATP in the presence of Ca2+. Preincubation of the tissue during rigor with the enzyme apyrase was used to reduce the population of MgADP-bound cross-bridges (Martin and Barsotti, 1994). In un...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80676-9

    authors: Martin H,Barsotti RJ

    更新日期:1994-11-01 00:00:00

  • CFTR: a cysteine at position 338 in TM6 senses a positive electrostatic potential in the pore.

    abstract::We investigated the accessibility to protons and thiol-directed reagents of a cysteine substituted at position 338 in transmembrane segment 6 (TM6) of CFTR to test the hypothesis that T338 resides in the pore. Xenopus oocytes expressing T338C CFTR exhibited pH-dependent changes in gCl and I-V shape that were specific ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.050534

    authors: Liu X,Zhang ZR,Fuller MD,Billingsley J,McCarty NA,Dawson DC

    更新日期:2004-12-01 00:00:00

  • Insight into the folding inhibition of the HIV-1 protease by a small peptide.

    abstract::It has recently been shown that the highly protected segments 24-34 (S2) and 83-93 (S8) of each of the two 99-mers of human immunodeficiency virus type 1 protease play an essential role in the folding of the monomers, giving rise to the so-called (postcritical) folding nucleus ((FN) minimum condensation unit ensuring ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.106369

    authors: Bonomi M,Gervasio FL,Tiana G,Provasi D,Broglia RA,Parrinello M

    更新日期:2007-10-15 00:00:00

  • Exploring the mechanism of general anesthesia: kinetic analysis of GABAA receptor electrophysiology.

    abstract::A kinetic model of the effect of agonist and anesthetics on ligand-gated ion channels, developed in earlier work, is further refined and used to predict traces observed in fast-perfusion electrophysiological studies on recombinant GABAA receptors under a wide range of agonist and/or anesthetic concentrations. The mode...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.12.052

    authors: Lee DK,Albershardt DJ,Cantor RS

    更新日期:2015-03-10 00:00:00

  • A master equation theory of fluorescence induction, photochemical yield, and singlet-triplet exciton quenching in photosynthetic systems.

    abstract::A master equation theory is formulated to describe the dependence of the fluorescence yield (phi) in photosynthetic systems on the number of photons (Y) absorbed per photosynthetic unit (or domain). This theory is applied to the calculation of the dependence of the fluorescence yield on Y in (a) fluorescence induction...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(83)84278-7

    authors: Paillotin G,Geacintov NE,Breton J

    更新日期:1983-10-01 00:00:00

  • Binding hot spots and amantadine orientation in the influenza a virus M2 proton channel.

    abstract::Structures of truncated versions of the influenza A virus M2 proton channel have been determined recently by x-ray crystallography in the open conformation of the channel, and by NMR in the closed state. The structures differ in the position of the bound inhibitors. The x-ray structure shows a single amantadine molecu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2009.09.004

    authors: Chuang GY,Kozakov D,Brenke R,Beglov D,Guarnieri F,Vajda S

    更新日期:2009-11-18 00:00:00

  • Temperature dependence of drug blockade of a calcium-dependent potassium channel in cultured hippocampal neurons.

    abstract::The temperature dependence of drug blockade of a calcium-dependent potassium channel K(Ca) has been studied in cultured CA1 hippocampal neurons. Channel openings from a 70-pS K+ channel were recorded when inside-out patches were exposed to a bath solution containing 140 mM K+ and 0.2 mM Ca2+. The mean open times of ch...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(91)82161-0

    authors: McLarnon JG,Wang XP

    更新日期:1991-11-01 00:00:00

  • Regulation of DGKε Activity and Substrate Acyl Chain Specificity by Negatively Charged Phospholipids.

    abstract::Diacylglycerol kinase ε (DGKε) is a membrane-bound enzyme that catalyzes the ATP-dependent phosphorylation of diacylglycerol to form phosphatidic acid (PA) in the phosphatidylinositol cycle. DGKε lacks a putative regulatory domain and has recently been reported to be regulated by highly curved membranes. To further st...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.09.008

    authors: Bozelli JC Jr,Yune J,Hou YH,Chatha P,Fernandes A,Cao Z,Tong Y,Epand RM

    更新日期:2020-02-25 00:00:00

  • Gramicidin Increases Lipid Flip-Flop in Symmetric and Asymmetric Lipid Vesicles.

    abstract::Unlike most transmembrane proteins, phospholipids can migrate from one leaflet of the membrane to the other. Because this spontaneous lipid translocation (flip-flop) tends to be very slow, cells facilitate the process with enzymes that catalyze the transmembrane movement and thereby regulate the transbilayer lipid dis...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.01.016

    authors: Doktorova M,Heberle FA,Marquardt D,Rusinova R,Sanford RL,Peyear TA,Katsaras J,Feigenson GW,Weinstein H,Andersen OS

    更新日期:2019-03-05 00:00:00

  • The binomial model in fluctuation analysis of quantal neurotransmitter release.

    abstract::The mathematics of the binomial model for quantal neurotransmitter release is considered in general terms, to explore what information might be extractable from statistical aspects of data. For an array of N statistically independent release sites, each with a release probability p, the compound binomial always pertai...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/s0006-3495(97)78709-5

    authors: Quastel DM

    更新日期:1997-02-01 00:00:00

  • ADP regulates movements of mitochondria in neurons.

    abstract::Mitochondria often reside in subcellular regions with high metabolic demands. We examined the mechanisms that can govern the relocation of mitochondria to these sites in respiratory neurons. Mitochondria were visualized using tetramethylrhodamineethylester, and their movements were analyzed by applying single-particle...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.106.092981

    authors: Mironov SL

    更新日期:2007-04-15 00:00:00

  • Transient potential gradients and impedance measures of tethered bilayer lipid membranes: pore-forming peptide insertion and the effect of electroporation.

    abstract::In this work, we present experimental data, supported by a quantitative model, on the generation and effect of potential gradients across a tethered bilayer lipid membrane (tBLM) with, to the best of our knowledge, novel architecture. A challenge to generating potential gradients across tBLMs arises from the tethering...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2013.11.1121

    authors: Cranfield CG,Cornell BA,Grage SL,Duckworth P,Carne S,Ulrich AS,Martinac B

    更新日期:2014-01-07 00:00:00

  • Carcinoma and SV40-transfected normal ovarian surface epithelial cell comparison by nonphotochemical hole burning.

    abstract::Results are presented of nonphotochemical-hole-burning experiments on the mitochondrial specific dye rhodamine 800 incubated with two human ovarian surface epithelial cell lines: OSE(tsT)-14 normal cells and OV167 carcinoma cells. This dye is selective for the plasma and inner membranes of the mitochondria, as shown b...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74945-5

    authors: Walsh RJ,Reinot T,Hayes JM,Kalli KR,Hartmann LC,Small GJ

    更新日期:2003-02-01 00:00:00

  • A General Workflow for Characterization of Nernstian Dyes and Their Effects on Bacterial Physiology.

    abstract::The electrical membrane potential (Vm) is one of the components of the electrochemical potential of protons across the biological membrane (proton motive force), which powers many vital cellular processes. Because Vm also plays a role in signal transduction, measuring it is of great interest. Over the years, a variety...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.10.030

    authors: Mancini L,Terradot G,Tian T,Pu Y,Li Y,Lo CJ,Bai F,Pilizota T

    更新日期:2020-01-07 00:00:00

  • Sliding distance per ATP molecule hydrolyzed by myosin heads during isotonic shortening of skinned muscle fibers.

    abstract::We measured isotonic sliding distance of single skinned fibers from rabbit psoas muscle when known and limited amounts of ATP were made available to the contractile apparatus. The fibers were immersed in paraffin oil at 20 degrees C, and laser pulse photolysis of caged ATP within the fiber initiated the contraction. T...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(95)80020-2

    authors: Higuchi H,Goldman YE

    更新日期:1995-10-01 00:00:00

  • Computer Simulation of Radial Immunodiffusion: II. Selection of an Algorithm for the Antibody-Antigen Reaction in Gels.

    abstract::An algorithm needed for computer simulation of immunodiffusion has been deduced from existing theories of the in vitro reaction between antibody and antigen. The "Goldberg most probable polymer distribution" theory provides a formula that gives the amount of free antibody, free antigen, and diffusible complexes from e...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(73)85996-X

    authors: Trautman R

    更新日期:1973-05-01 00:00:00

  • Unfolding the A2 domain of von Willebrand factor with the optical trap.

    abstract::Von Willebrand factor (VWF) is a multimeric plasma glycoprotein involved in both hemostasis and thrombosis. VWF conformational changes, especially unfolding of the A2 domain, may be required for efficient enzymatic cleavage in vivo. It has been shown that a single A2 domain unfolds at most probable unfolding forces of...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2009.12.4324

    authors: Ying J,Ling Y,Westfield LA,Sadler JE,Shao JY

    更新日期:2010-04-21 00:00:00

  • 19F nuclear magnetic resonance investigation of stereoselective binding of isoflurane to bovine serum albumin.

    abstract::Whether proteins or lipids are the primary target sites for general anesthetic action has engendered considerable debate. Recent in vivo studies have shown that the S(+) and R(-) enantiomers of isoflurane are not equipotent, implying involvement of proteins. Bovine serum albumin (BSA), a soluble protein devoid of lipi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(96)79599-1

    authors: Xu Y,Tang P,Firestone L,Zhang TT

    更新日期:1996-01-01 00:00:00

  • Molecular mechanisms of how mercury inhibits water permeation through aquaporin-1: understanding by molecular dynamics simulation.

    abstract::Aquaporin (AQP) functions as a water-conducting pore. Mercury inhibits the water permeation through AQP. Although site-directed mutagenesis has shown that mercury binds to Cys189 during the inhibition process, it is not fully understood how this inhibits the water permeation through AQP1. We carried out 40 ns molecula...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2009.12.4310

    authors: Hirano Y,Okimoto N,Kadohira I,Suematsu M,Yasuoka K,Yasui M

    更新日期:2010-04-21 00:00:00

  • Orientational disorder and motion of weakly attached cross-bridges.

    abstract::In a relaxed muscle fiber at low ionic strength, the cross-bridges may well be in states comparable to the one that precedes the cross-bridge power stroke (Schoenberg, M. 1988. Adv. Exp. Med. Biol. 226:189-202). Using electron paramagnetic resonance (EPR) and (saturation transfer) electron paramagnetic resonance (ST-E...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(91)82093-8

    authors: Fajer PG,Fajer EA,Schoenberg M,Thomas DD

    更新日期:1991-09-01 00:00:00

  • Dynamics in a protein-lipid complex: nuclear magnetic resonance measurements on the headgroup of cardiolipin when bound to cytochrome c.

    abstract::Deuterium and phosphorus nuclear magnetic resonance (NMR) has been used to investigate the dynamics of slow motional processes induced in bilayer cardiolipin upon binding with cytochrome c. 31P NMR line shapes suggest that protein binding induces less restricted, isotropic-like motions in the lipid phosphates within t...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81048-8

    authors: Spooner PJ,Duralski AA,Rankin SE,Pinheiro TJ,Watts A

    更新日期:1993-07-01 00:00:00

  • Investigation of the image contrast of tapping-mode atomic force microscopy using protein-modified cantilever tips.

    abstract::In this work we have designed a simple system to investigate empirically the image contrast of tapping-mode atomic force microscopy (TMAFM). We modified the cantilever tips with protein molecules (bovine serum albumin or goat anti-biotin antibody) and used these protein-modified cantilevers to scan poly-L-lysine films...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(97)78354-1

    authors: You H,Yu L

    更新日期:1997-12-01 00:00:00

  • On phasing the small-angle x-ray diffraction pattern from nerve myelin.

    abstract::Using a method they developed, Stamatoff and Krimm (1976) have phased swelling data from nerve myelin. Although most phases agree with those I determined previously, there are a few differences. In this letter the two different phasings, theirs and my own, are used to compute the corresponding electron-density profile...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(79)85242-X

    authors: Blaurock AE

    更新日期:1979-04-01 00:00:00

  • Single-Molecule Specific Mislocalization of Red Fluorescent Proteins in Live Escherichia coli.

    abstract::Tagging of individual proteins with genetically encoded fluorescent proteins (FPs) has been used extensively to study localization and interactions in live cells. Recent developments in single-molecule localization microscopy have enabled the dynamic visualization of individual tagged proteins inside living cells. How...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2016.05.047

    authors: Ghodke H,Caldas VE,Punter CM,van Oijen AM,Robinson A

    更新日期:2016-07-12 00:00:00

  • Active site coupling in PDE:PKA complexes promotes resetting of mammalian cAMP signaling.

    abstract::Cyclic 3'5' adenosine monophosphate (cAMP)-dependent-protein kinase (PKA) signaling is a fundamental regulatory pathway for mediating cellular responses to hormonal stimuli. The pathway is activated by high-affinity association of cAMP with the regulatory subunit of PKA and signal termination is achieved upon cAMP dis...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.07.050

    authors: Krishnamurthy S,Moorthy BS,Xin Xiang L,Xin Shan L,Bharatham K,Tulsian NK,Mihalek I,Anand GS

    更新日期:2014-09-16 00:00:00

  • Confocal FRET microscopy to measure clustering of ligand-receptor complexes in endocytic membranes.

    abstract::The dynamics of protein distribution in endocytic membranes are relevant for many cellular processes, such as protein sorting, organelle and membrane microdomain biogenesis, protein-protein interactions, receptor function, and signal transduction. We have developed an assay based on Fluorescence Resonance Energy Micro...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74500-7

    authors: Wallrabe H,Elangovan M,Burchard A,Periasamy A,Barroso M

    更新日期:2003-07-01 00:00:00

  • A Thermodynamic Model for Genome Packaging in Hepatitis B Virus.

    abstract::Understanding the fundamentals of genome packaging in viral capsids is important for finding effective antiviral strategies and for utilizing benign viral particles for gene therapy. While the structure of encapsidated genomic materials has been routinely characterized with experimental techniques such as cryo-electro...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2015.08.021

    authors: Kim J,Wu J

    更新日期:2015-10-20 00:00:00

  • Relationship between presynaptic calcium current and postsynaptic potential in squid giant synapse.

    abstract::The relationship between calcium current and transmitter release was studied in squid giant synapse. It was found that the voltage-dependent calcium current triggers the release of synaptic transmitter in direct proportion to its magnitude and duration. Transmitter release occurs with a delay of approximately 200 mus ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(81)84899-0

    authors: Llinás R,Steinberg IZ,Walton K

    更新日期:1981-03-01 00:00:00

  • Differences in β-strand populations of monomeric Aβ40 and Aβ42.

    abstract::Using homonuclear (1)H NOESY spectra, with chemical shifts, (3)JH(N)H(α) scalar couplings, residual dipolar couplings, and (1)H-(15)N NOEs, we have optimized and validated the conformational ensembles of the amyloid-β 1-40 (Aβ40) and amyloid-β 1-42 (Aβ42) peptides generated by molecular dynamics simulations. We find t...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2013.04.056

    authors: Ball KA,Phillips AH,Wemmer DE,Head-Gordon T

    更新日期:2013-06-18 00:00:00