Research

Thermal transport across nanoparticle-fluid interfaces: the interplay of interfacial curvature and nanoparticle-fluid interactions

Phys. Chem. Chem. Phys. (2016)
Anna Sofia Tascini,   Jeff Armstrong,   Eliodoro Chiavazzo,   Matteo Fasano,   Pietro Asinari and    Fernando Bresme

We investigate the general dependence of the thermal transport across nanoparticle-fluid interfaces using molecular dynamics computations. We show that the thermal conductance depends strongly both on the wetting characteristics of the nanoparticle-fluid interface […]

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Direct proof of spontaneous translocation of lipid-covered hydrophobic nanoparticles through a phospholipid bilayer

Science Advances 2 (11), e1600261 (2016)
Yachong Guo, Emmanuel Terazzi, Ralf Seemann, Jean Baptiste Fleury and Vladimir A. Baulin

Hydrophobic nanoparticles introduced into living systems may lead to increased toxicity, can activate immune cells, or can be used as nanocarriers for drug or gene delivery. It is generally accepted that small hydrophobic nanoparticles are blocked by lipid bilayers and accumulate in the […]

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Pure Protein Bilayers and Vesicles from Native Fungal Hydrophobins

Advanced Materials: 10.1002/adma.201602888 (2016)
H. Hähl, J. Nabor Vargas, A. Griffo, P. Laaksonen, G. Szilvay, M. Lienemann, K. Jacobs, R. Seemann, J.-B. Fleury

Pure protein bilayers and vesicles are formed using the native, fungal hydrophobin HFBI. Bilayers with hydrophobic (red) and hydrophilic (blue) core are produced and, depending on the type of core, vesicles in water, oily […]

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Adsorption of Human Plasma Albumin and Fibronectin onto Nanostructured Black Silicon Surfaces

Langmuir: 10.1021/acs.langmuir.6b02601 (2016)
Duy H. K. Nguyen, Vy T. H. Pham, Mohammad Al Kobaisi, Chris M. Bhadra, Anna Orlowska, Shahram Ghanaati, Berardo Mario Manzi, Vladimir A Baulin, Saulius Juodkazis, Peter Kingshott, Russell J Crawford, and Elena P. Ivanova

The protein adsorption of two human plasma proteins, albumin (Alb) and fibronectin (Fn) onto synthetic nanostructured bactericidal material, black silicon […]

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“Race for the surface”: eukaryotic cells can win

ACS Appl. Mater. Interfaces: 8(34) 22025-22031 (2016)
Vy T. H. Pham, Vi Khanh Truong, Anna Orlowska, Shahram Ghanaati, Mike Barbeck, Patrick Booms, Alex James Fulcher, Chris M. Bhadra, Ricardas Buividas, Vladimir A Baulin, Charles James Kirkpatrick, Pauline Doran, David E. Mainwaring, Saulius Juodkazis, Russell J Crawford, and Elena P. Ivanova

With an aging population and the consequent […]

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The Bioeffects Resulting from Prokaryotic Cells and Yeast Being Exposed to an 18 GHz Electromagnetic Field

PLoS ONE 11(7): e0158135 (2016)
The Hong Phong Nguyen , Vy T. H. Pham , Song Ha Nguyen , Vladimir A. Baulin, Rodney J. Croft, Brian Phillips, Russell J. Crawford, Elena P. Ivanova

The mechanisms by which various biological effects are triggered by exposure to an electromagnetic field are not fully understood and have been the subject […]

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Amino Acid Based Hydrogels with Dual Responsiveness for Oral Drug Delivery

Macromol. Biosci. (2016)
Shiqi Wang, Xiaoxue Liu, Ignacio J. Villar-Garcia and Rongjun Chen

This study reports a series of novel amino acid based dual-responsive hydrogels. Prepared by a facile one-pot 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC) coupling reaction, the solid content, structure, and mechanical behavior of hydrogels could be easily adjusted by changing the concentrations of the polymers and the crosslinkers. With pH-responsive anionic pseudo-peptides […]

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Peroxidised phospholipid bilayers: insight from Coarse-Grained Molecular Dynamics simulations

Soft Matter, 12, 263-271 (2016)
Yachong Guo, Vladimir Baulin and Fabrice Thalmann

An original coarse-grained model for peroxidised phospholipids is presented, based on the MARTINI lipid force field. This model results from a combination of thermodynamic modelling and structural information on the area per lipid, which have been made available recently. The resulting coarse-grained lipid molecules form stable bilayers, […]

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Self-organised nanoarchitecture of titanium surfaces influences the attachment of Staphylococcus aureus and Pseudomonas aeruginosa bacteria

Applied Microbiology and Biotechnology (2015) 99 (16), 6831-6840 DOI: 10.1007/s00253-015-6572-7
Vi K. Truong, Vy T. H. Pham, A. Medvedev, R. Lapovok, Y. Estrin, T. C. Lowe, V. Baulin, V. Boshkovikj, C. J. Fluke, R. J. Crawford, E. P. Ivanova

The surface nanotopography and architecture of medical implant devices are important factors that can control the extent of bacterial attachment. The ability to prevent bacterial attachment […]

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Efficient and Stable Method to Solve Poisson–Boltzmann Equation with Steep Gradients

Computational Electrostatics for Biological Applications
2015, pp 111-119 DOI: 10.1007/978-3-319-12211-3_5
Beibei Huang and Vladimir A. Baulin

This work describes a method to solve Poisson–Boltzmann Equation (PBE) with steep gradients when common methods of solving non-linear equations do not converge or work inefficiently. This is particularly the case for relatively large boundary conditions leading to rapid changes of the solution in a narrow […]

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Mechanism of dynamic reorientation of cortical microtubules due to mechanical stress

Biophysical Chemistry, (2015) 207, 82–89 DOI: 10.1016/j.bpc.2015.09.004
Alexander Muratov and Vladimir A. Baulin
Directional growth caused by gravitropism and corresponding bending of plant cells has been explored since 19th century, however, many aspects of mechanisms underlying the perception of gravity at the molecular level are still not well known. Perception of gravity in root and shoot gravitropisms is usually attributed to gravisensitive […]

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Interactions of Amphiphilic Triblock Copolymers with Lipid Membranes: Modes of Interaction and Effect on Permeability Examined by Generic Monte Carlo Simulations

Soft Matter, DOI: 10.1021/acs.macromol.5b00720 (2015)
Hauke Rabbel, Marco Werner, and Jens-Uwe Sommer

We investigate interactions of linear amphiphilic ABA triblock copolymers with lipid bilayer membranes by means of Monte Carlo simulations in a generic coarse-grained model. The polymers have hydrophilic A-blocks and B-blocks of varying hydrophobicity. The effect of different conformational states of the polymer on the induced […]

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Graphene Induces Formation of Pores That Kill Spherical and Rod-Shaped Bacteria

ACS Nano, DOI: 10.1021/acsnano.5b03368 (2015)
Vy T. H. Pham, Vi Khanh Truong, Matthew D. J. Quinn, Shannon M. Notley, Yachong Guo, Vladimir A. Baulin, Mohammad Al Kobaisi, Russell J. Crawford, and Elena P. Ivanova

Pristine graphene, its derivatives, and composites have been widely reported to possess antibacterial properties. Most of the studies simulating the interaction between bacterial cell […]

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Translocation and Induced Permeability of Random Amphiphilic Copolymers Interacting with Lipid Bilayer Membranes

Biomacromolecules, (2014) Article ASAP DOI: 10.1021/bm501266x

Marco Werner  and Jens-Uwe Sommer
We investigate adsorption and passive translocation of random amphiphilic copolymers interacting with a self-assembled lipid bilayer membrane. By using the bond fluctuation model with explicit solvent, we consider random copolymers under variation of the fraction, H̅, of hydrophobic sites and chain length. Our results indicate a point of […]

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Mechanical properties of atomic force microscopy probes with deposited thin films

Thin Solid Films, (2014) 565, 267–270 DOI: 10.1016/j.tsf.2014.06.027

L. Sirghi, Daniela Ciumac, V. Tiron
Deposition of thin films on atomic force microscopy (AFM) probes is a common technique that is used to either improve the light reflectance of the back side of the probe cantilevers or to modify the surface properties of the probe tips. However, this technique also affects […]

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Interfacing Electrogenic Cells with 3D Nanoelectrodes: Position, Shape, and Size Matter

ACS Nano, 2014, 8 (7), pp 6713–6723 DOI: 10.1021/nn500393p

Francesca Santoro, Sabyasachi Dasgupta, Jan Schnitker, Thorsten Auth, Elmar Neumann, Gregory Panaitov, Gerhard Gompper, and Andreas Offenhaeusser

An in-depth understanding of the interface between cells and nanostructures is one of the key challenges for coupling electrically excitable cells and electronic devices. Recently, various 3D nanostructures have been introduced […]

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Fast membrane hemifusion via dewetting between lipid bilayers

Soft Matter, 2014, Advance Article DOI: 10.1039/C4SM01577K

Jose Nabor Vargas, Ralf Seemannab and Jean-Baptiste Fleury
The behavior of lipid bilayers is important to understand the functionality of cells like the trafficking of ions. Standard procedures to explore the properties of lipid bilayers and hemifused states typically use supported membranes or vesicles. Both techniques have several shortcomings in […]

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Membrane-Wrapping Contributions to Malaria Parasite Invasion of the Human Erythrocyte

Biophysical Journal, 2014, 107 (1), pp 43–54  http://dx.doi.org/10.1016/j.bpj.2014.05.024

Sabyasachi Dasgupta, Thorsten Auth, Nir S. Gov, Timothy J. Satchwell, Eric Hanssen, Elizabeth S. Zuccala, David T. Riglar, Ashley M. Toye, Timo Betz, Jake Baum, Gerhard Gompper

The blood stage malaria parasite, the merozoite, has a small window of opportunity during which it must successfully target and invade a human erythrocyte. The process of […]

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General model of phospholipid bilayers in fluid phase within the single chain mean field theory

J. Chem. Phys. 140, 174903 (2014)
Yachong Guo, Sergey Pogodin and Vladimir A. Baulin

Coarse-grained model for saturated phospholipids: 1,2-didecanoyl-sn-glycero-3-phosphocholine (DCPC), 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) and unsaturated phospholipids: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2- dioleoyl-sn-glycero-3-phosphocholine (DOPC) is introduced within the single chain mean field theory. A single set of parameters adjusted for DMPC bilayers gives an adequate description […]

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Nanotopography as a trigger for the microscale, autogenous and passive lysis of erythrocytes

J. Mater. Chem. B, 2 (19), 2785-2948 (2014)
Vy T. H. Pham, Vi Khanh Truong, David E. Mainwaring, Yachong Guo, Vladimir Baulin, Mohammad Al Kobaisi,   Gediminas Gervinskas, Saulius Juodkazis, Wendy R. Zeng, Pauline Doran, Russell J Crawford and Elena P. Ivanova

Microscale devices are increasingly being developed for diagnostic analysis although conventional lysis as an initial step presents […]

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Physical Damage on Giant Vesicles Membrane as a Result of Methylene Blue Photoirradiation

Biophys. J. 106 (1), 162-71 (2014)
Omar Mertins, Isabel O.L. Bacellar, Fabrice Thalmann, Carlos M. Marques, Maurício S. Baptista, Rosangela Itri
In this study we pursue a closer analysis of the photodamage promoted on giant unilamellar vesicles membranes made of dioleoyl-sn-glycero-3-phosphocholine (DOPC) or 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), by irradiating methylene blue present in the giant unilamellar vesicles solution. By means […]

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Shape and orientation matter for cellular uptake of non-spherical nanoparticles

Nano Lett., 2014, 14 (2), pp 687–693 DOI: 10.1021/nl403949h

Sabyasachi Dasgupta , Thorsten Auth , and Gerhard Gompper
Recent advances in nano-technology have made a whole zoo of particles of different shapes available for applications, but their interaction with biological cells and their toxicity is often not well understood. Experiments have shown that particle uptake by cells […]

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Lipid oxidation induces structural changes in biomimetic membranes

Soft Matter, 10, 4241-4247 (2014)
G. Weber, T. Charitat, M. S. Baptista, A. F. Uchoa, C. Pavani, H. C. Junqueira, Y. Guo, V. A. Baulin, R. Itri, C. M. Marques, A. P. Schroder

Oxidation can intimately influence and structurally compromise the levels of biological self-assembly embodied by intracellular and plasma membranes. Lipid peroxidation, a natural metabolic outcome of […]

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Bactericidal activity of black silicon

Nature Comm., 4, 2838 (2013)
E. P. Ivanova, J. Hasan, H. K. Webb, G. Gervinskas, S. Juodkazis, Vi K. Truong, A. H. F. Wu, R. N. Lamb, V. A. Baulin, G. S. Watson, J. A. Watson, D. E. Mainwaring, R. J. Crawford

 Black silicon is a synthetic nanomaterial that contains high aspect ratio nanoprotrusions on its surface, produced through a simple reactive-ion etching technique for use in photovoltaic applications. Surfaces with high […]

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Selective bactericidal activity of nanopatterned superhydrophobic cicada Psaltoda claripennis wing surfaces

Appl Microbiol Biotechnol., 97 (20), 9257-9262 (2013)
Jafar Hasan, Hayden K. Webb, Vi Khanh Truong, Sergey Pogodin, Vladimir A. Baulin, Gregory S. Watson, Jolanta A. Watson, Russell J. Crawford, Elena P. Ivanova
The nanopattern on the surface of Clanger cicada (Psaltoda claripennis) wings represents the first example of a new class of biomaterials that can kill bacteria on contact […]

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IPEC Solver: Numerical simulation tool to study inter-polyelectrolyte complexation

Comp. Phys. Comm., 184 (9), 2221–2229 (2013)
B. Huang and V.A. Baulin

IPEC Solver is a Windows program designed to analyze the stability of core–shell inter-polyelectrolyte complexes formed by complexation of oppositely charged block copolymers. The two-dimensional size distribution of the complexes composed by different numbers of positively or negatively charged polyelectrolytes is calculated based on the […]

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Bacterial attachment on sub-nanometrically smooth titanium substrata

Biofouling, 29 (2), 163-170 (2013)
H.K. Webb, V. Boshkovikj, C.J. Fluke, V.K. Truong, J. Hasan, V.A. Baulin, R. Lapovok, Y. Estrin, R.J. Crawford and E.P. Ivanova
Despite the volume of work that has been conducted on the topic, the role of surface topography in mediating bacterial cell adhesion is not well understood. The primary reason for this lack of […]

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The Capacitance and Electromechanical Coupling of Lipid Membranes Close to Transitions: The Effect of Electrostriction

Thomas Heimburg

Biophys. J., 103 (5), 918–929 (2012)

Biomembranes are thin capacitors with the unique feature of displaying phase transitions in a physiologically relevant regime. We investigate the voltage and lateral pressure dependence of their capacitance close to their chain melting transition. Because the gel and the fluid membrane have different area and thickness, the capacitance of […]

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Dual modes of antitumor action of an amphiphilic peptide A9K

Hai Xu, Cui Xia Chen, Jing Hua, Peng Zhou, Ping Zeng, Chang Hai Cao, Jian Ren Lu
Biomaterials, 34, 2731-2737 (2013)
Following our recent report of attractive antibacterial properties of a designed amphiphilic peptide, A9K, we have investigated its antitumor activities by examining the modes of its action against different mammalian cell types. The peptide strongly inhibited […]

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Wrapping of ellipsoidal nano-particles by fluid membranes

Sabyasachi Dasgupta, Thorsten Autha, Gerhard Gompper

Soft Matter, 9, 5473-5482 (2013)

Membrane budding and wrapping of particles, such as viruses and nano-particles, play a key role in intracellular transport and have been studied for a variety of biological and soft matter systems. We study nano-particle wrapping by numerical minimization of bending, surface tension, and adhesion energies. We […]

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Size- and coating-dependent uptake of polymer-coated gold nanoparticles in primary human dermal microvascular endothelial cells

Christian Freese, Matthew I. Gibso, Harm-Anton Klok, Ronald E. Unger, C. James Kirkpatrick

Biomacromolecules, 13 (5), pp 1533–1543 (2012)

A library-orientated approach is used to gain understanding of the interactions of well-defined nanoparticles with primary human endothelial cells, which are a key component of the vasculature. Fifteen sequentially modified gold nanoparticles (AuNPs) based on three different core […]

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Interactions of silica nanoparticles with lung epithelial cells and the association to flotillins

Jennifer Kasper, Maria I. Hermanns, Christoph Bantz, Olga Koshkina, Thomas Lang, Michael Maskos, Christine Pohl, Ronald E. Unger, C. James Kirkpatrick

Arch. Toxicol., 6 (2012)

Amorphous silica nanoparticles (aSNPs) gain increasing popularity for industrial and therapeutic claims. The lung with its surface area of 100–140 m2 displays an ideal target for therapeutic approaches, but it represents also […]

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Uptake and cytotoxicity of citrate-coated gold nanospheres: Comparative studies on human endothelial and epithelial cells

Christian Freese, Chiara Uboldi, Matthew I Gibson, Ronald E Unger, Babette B Weksler, Ignacio A Romero, Pierre-Olivier Couraud, C J Kirkpatrick

Part Fibre Toxicol., 9, 23 (2012)

BACKGROUND:
The use of gold nanoparticles (AuNPs) for diagnostic applications and for drug and gene-delivery is currently under intensive investigation. For such applications, biocompatibility and the absence of cytotoxicity of AuNPs […]

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Diblock copolymer–selective nanoparticle mixtures in the lamellar phase confined between two parallel walls: a mean field model

Lenin S. Shagolsem, Jens-Uwe Sommer
Soft Matter, 8, 11328-11335 (2012)
We present a mean field model for a mixture of AB diblock-copolymers and A-block selective nanoparticles confined between two identical non-selective walls. A horizontally symmetric lamellar structure of the nanocomposite is considered where nanoparticles are allowed to segregate between the polymer–wall interfaces. For a fixed value of […]

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Mechanisms of Vesicle Spreading on Surfaces: Coarse-Grained Simulations

Marc Fuhrmans, Marcus Müller

Langmuir, 29 (13), pp 4335–4349 (2013)

Exposition of unilamellar vesicles to attractive surfaces is a frequently used way to create supported lipid bilayers. Although this approach is known to produce continuous supported bilayer coatings, the mechanism of their formation and its dependence on factors like surface interaction and roughness or membrane tension as […]

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Exploring thermodynamic stability of the stalk fusion-intermediate with three-dimensional self-consistent field theory calculations

Kostas Ch. Daoulas, Marcus Müller

Soft Matter, 9, 4097-4102 (2013)

The prospects of compressible Self-Consistent Field (SCF) theory schemes for describing structures in amphiphilic membranes are illustrated by considering the thermodynamic stability of hourglass-shaped, hydrophobic connections (stalks) between apposed bilayers. The membranes are represented by a coarse-grained, solvent-free model. We represent the chain architecture […]

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Biophysical Model of Bacterial Cell Interactions with Nanopatterned Cicada Wing Surfaces

S. Pogodin, J. Hasan, V.A. Baulin, H.K. Webb, V.K. Truong, T.H.P. Nguyen, V. Boshkovikj, C.J. Fluke, G.S. Watson, J.A. Watson, R.J. Crawford and E.P. Ivanova

Biophys. J., 104 (4), 835-840 (2013)

The nanopattern on the surface of Clanger cicada (Psaltoda claripennis) wings represents the first example of a new class of biomaterials that can kill bacteria […]

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Nanoparticle-Induced Permeability of Lipid Membranes

Sergey Pogodin, Marco Werner, Jens-Uwe Sommer, Vladimir A. Baulin

ACS Nano, DOI: 10.1021/nn3028858 (2012)

Monte Carlo simulations using the bond fluctuation method with explicit solvent reveal the mechanism of enhanced permeability of lipid bilayers induced by the adsorption of nanoparticles with controlled hydrophobicity. Simulation results indicate an adsorption transition of nanoparticles on the bilayer in a […]

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Poly-ethylene glycol induced super-diffusivity in lipid bilayer membranes

Thibault Tabarin, Aaron Martin, Robert J. Forster and Tia E. Keyes

Soft Matter, 8, 8743-8751 (2012)

Fluorescence lifetime correlation spectroscopy (FLCS) has been used to probe the influence of PEG-8000 on the fluidity of fluorescently labeled planar supported lipid bilayers on ozone plasma treated glass. The lipid membrane compositions examined were; DOPC, DOPC/DOPS (80/20 mol/mol) […]

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Transition Path from Two Apposed Membranes to a Stalk Obtained by a Combination of Particle Simulations and String Method

Marcus Müller, Yuliya G. Smirnova, Giovanni Marelli, Marc Fuhrmans, and An-Chang Shi

Phys. Rev. Lett. 108, 228103 (2012)

The formation of an hourglass-shaped passage (stalk) connecting two apposed membranes is an essential initial step in membrane fusion. The most probable transition path from two separate membranes to a stalk, i.e., the minimum free-energy path (MFEP), is […]

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