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  1. Article ; Online: Comment on "Nanoscale Wetting of Crystalline Cellulose".

    Malaspina, David C / Faraudo, Jordi

    Biomacromolecules

    2023  Volume 24, Issue 2, Page(s) 1063–1064

    MeSH term(s) Cellulose/chemistry ; Wettability ; Nanoparticles/chemistry
    Chemical Substances Cellulose (9004-34-6)
    Language English
    Publishing date 2023-01-12
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Comment
    ISSN 1526-4602
    ISSN (online) 1526-4602
    DOI 10.1021/acs.biomac.1c01529
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  2. Article ; Online: How a few help all: cooperative crossing of lipid membranes by COSAN anions.

    Malaspina, David C / Teixidor, Francesc / Viñas, Clara / Faraudo, Jordi

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 41, Page(s) 27942–27948

    Abstract: Experimental results show that the presence of a concentration gradient of certain nano-ions (most notably cobaltabisdicarbollide ([ ...

    Abstract Experimental results show that the presence of a concentration gradient of certain nano-ions (most notably cobaltabisdicarbollide ([
    MeSH term(s) Lipid Bilayers/chemistry ; Phospholipids/chemistry ; Molecular Dynamics Simulation ; Anions/chemistry
    Chemical Substances cobalt bis-dicarbollide ; Lipid Bilayers ; Phospholipids ; Anions
    Language English
    Publishing date 2023-10-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp03614f
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  3. Article ; Online: Computer simulations of the interaction between SARS-CoV-2 spike glycoprotein and different surfaces.

    Malaspina, David C / Faraudo, Jordi

    Biointerphases

    2020  Volume 15, Issue 5, Page(s) 51008

    Abstract: A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all ... ...

    Abstract A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all atomic molecular dynamics simulations of the interaction between the SARS-CoV-2 trimeric glycoprotein spike and surfaces of materials. We considered a material with high hydrogen bonding capacity (cellulose) and a material capable of strong hydrophobic interactions (graphite). Initially, the spike adsorbs to both surfaces through essentially the same residues belonging to the receptor binding subunit of its three monomers. Adsorption onto cellulose stabilizes in this configuration, with the help of a large number of hydrogen bonds developed between cellulose and the three receptor-binding domains of the glycoprotein spike. In the case of adsorption onto graphite, the initial adsorption configuration is not stable and the surface induces a substantial deformation of the glycoprotein spike with a large number of adsorbed residues not pertaining to the binding subunits of the spike monomers.
    MeSH term(s) Adsorption ; Betacoronavirus/isolation & purification ; Betacoronavirus/metabolism ; Binding Sites ; COVID-19 ; Cellulose/chemistry ; Cellulose/metabolism ; Coronavirus Infections/pathology ; Coronavirus Infections/virology ; Graphite/chemistry ; Graphite/metabolism ; Humans ; Hydrogen Bonding ; Hydrophobic and Hydrophilic Interactions ; Molecular Dynamics Simulation ; Pandemics ; Pneumonia, Viral/pathology ; Pneumonia, Viral/virology ; Protein Binding ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/metabolism ; Surface Properties
    Chemical Substances Spike Glycoprotein, Coronavirus ; spike protein, SARS-CoV-2 ; Graphite (7782-42-5) ; Cellulose (9004-34-6)
    Keywords covid19
    Language English
    Publishing date 2020-10-26
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2234510-3
    ISSN 1559-4106 ; 1934-8630
    ISSN (online) 1559-4106
    ISSN 1934-8630
    DOI 10.1116/6.0000502
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  4. Article ; Online: Molecular insight into the wetting behavior and amphiphilic character of cellulose nanocrystals.

    Malaspina, David C / Faraudo, Jordi

    Advances in colloid and interface science

    2019  Volume 267, Page(s) 15–25

    Abstract: The study of nanocellulose is a field of growing interest due to its many applications and its use in the development of biocompatible and eco-friendly materials. In spite of the vast number of studies in the field, many questions about the role of the ... ...

    Abstract The study of nanocellulose is a field of growing interest due to its many applications and its use in the development of biocompatible and eco-friendly materials. In spite of the vast number of studies in the field, many questions about the role of the molecular structure in the properties of cellulose are still subject of debate. One of these fundamental questions is the possible amphiphilic nature of cellulose and the relative role of hydrogen bonding and hydrophobic effect on the interactions of cellulose. In this work we present an extensive molecular dynamics simulation study of this question by analyzing the wetting of cellulose with water and organic solvent, its interaction with hydrophilic and hydrophobic ions and its interaction with a protein (human epidermal growth factor, hEGF). We consider two characteristic cellulose crystal planes of Iβ cellulose with very different roughness, different hydrogen bonding capability and different exposure of cellulose hydrophobic groups (the (010) plane which has exposed -OH groups and the (100) plane with buried -OH groups). Our results show that both surfaces are simultaneously hydrophilic and lipophilic, with both surfaces having very similar contact angles. In spite of the global similarity of wetting of both surfaces, the molecular details of wetting are very different and substantial local wetting heterogeneities (which strongly depend on the surface) appear for both solvents. We also observe a weak interaction of both surfaces with hydrophobic and hydrophilic solutes. These weak interactions are attributed to the simultaneous lipophilic and hydrophilic character of both (100) and (010) cellulose surfaces. Interestingly, we found a substantial interaction of both cellulose planes with polar and apolar residues of the hEGF protein.
    Language English
    Publishing date 2019-03-07
    Publishing country Netherlands
    Document type Journal Article ; Review
    ZDB-ID 210507-x
    ISSN 1873-3727 ; 0001-8686
    ISSN (online) 1873-3727
    ISSN 0001-8686
    DOI 10.1016/j.cis.2019.02.003
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  5. Article ; Online: Computer Simulations of the interaction between SARS-CoV-2 spike glycoprotein and different surfaces

    Malaspina, David C / Faraudo, Jordi

    bioRxiv

    Abstract: A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all ... ...

    Abstract A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all atomic Molecular Dynamics simulations of the interaction between the SARS-CoV-2 trimeric glycoprotein spike and surfaces of materials. We considered a material with high hydrogen bonding capacity (cellulose) and a material capable of strong hydrophobic interactions (graphite). Initially, the spike adsorbs to both surfaces through essentially the same residues belonging to the receptor binding subunit of its three monomers. Adsorption onto cellulose stabilizes in this configuration, with the help of a large number of hydrogen bonds developed between cellulose and the three receptor binding domains (RBD) of the glycoprotein spike. In the case of adsorption onto graphite, the initial adsorption configuration is not stable and the surface induces a substantial deformation of the glycoprotein spike with a large number of adsorbed residues not pertaining to the binding subunits of the spike monomers.
    Keywords covid19
    Language English
    Publishing date 2020-07-31
    Publisher Cold Spring Harbor Laboratory
    Document type Article ; Online
    DOI 10.1101/2020.07.31.230888
    Database COVID19

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  6. Article ; Online: Computer Simulations of the interaction between SARS-CoV-2 spike glycoprotein and different surfaces

    Malaspina, David C. / Faraudo, Jordi

    bioRxiv

    Abstract: A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all ... ...

    Abstract A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all atomic Molecular Dynamics simulations of the interaction between the SARS-CoV-2 trimeric glycoprotein spike and surfaces of materials. We considered a material with high hydrogen bonding capacity (cellulose) and a material capable of strong hydrophobic interactions (graphite). Initially, the spike adsorbs to both surfaces through essentially the same residues belonging to the receptor binding subunit of its three monomers. Adsorption onto cellulose stabilizes in this configuration, with the help of a large number of hydrogen bonds developed between cellulose and the three receptor binding domains (RBD) of the glycoprotein spike. In the case of adsorption onto graphite, the initial adsorption configuration is not stable and the surface induces a substantial deformation of the glycoprotein spike with a large number of adsorbed residues not pertaining to the binding subunits of the spike monomers.
    Keywords covid19
    Publisher BioRxiv; WHO
    Document type Article ; Online
    DOI 10.1101/2020.07.31.230888
    Database COVID19

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  7. Article ; Online: Atomistic Simulations of COSAN: Amphiphiles without a Head-and-Tail Design Display "Head and Tail" Surfactant Behavior.

    Malaspina, David C / Viñas, Clara / Teixidor, Francesc / Faraudo, Jordi

    Angewandte Chemie (International ed. in English)

    2020  Volume 59, Issue 8, Page(s) 3088–3092

    Abstract: Cobaltabisdicarbollide (COSAN) anions have an unexpectedly rich self-assembly behavior, which can lead to vesicles and micelles without having a classical surfactant molecular architecture. This was rationalized by the introduction of new terminology and ...

    Abstract Cobaltabisdicarbollide (COSAN) anions have an unexpectedly rich self-assembly behavior, which can lead to vesicles and micelles without having a classical surfactant molecular architecture. This was rationalized by the introduction of new terminology and novel driving forces. A key aspect in the interpretation of COSAN behavior is the assumption that the most stable form of these ions is the transoid rotamer, which lacks a "hydrophilic head" and a "hydrophobic tail". Using implicit solvent DFT calculations and MD simulations we show that in water, 1) the cisoid rotamer is the most stable form of COSAN and 2) this cisoid rotamer has a well-defined hydrophilic polar region ("head") and a hydrophobic apolar region ("tail"). In addition, our simulations show that the properties of this rotamer in water (interfacial affinity, micellization) match those expected for a classical surfactant. Therefore, we conclude that the experimental results for the COSAN ions can now be understood in terms of its amphiphilic molecular architecture.
    Language English
    Publishing date 2020-01-03
    Publishing country Germany
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.201913257
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  8. Article ; Online: Cross-scale energy cascade powered by magnetospheric convection.

    Ukhorskiy, Aleksandr Y / Sorathia, Kareem A / Merkin, Viacheslav G / Crabtree, Chris / Fletcher, Alex C / Malaspina, David M / Schwartz, Steven J

    Scientific reports

    2022  Volume 12, Issue 1, Page(s) 4446

    Abstract: Plasma convection in the Earth's magnetosphere from the distant magnetotail to the inner magnetosphere occurs largely in the form of mesoscale flows, i.e., discrete enhancements in the plasma flow with sharp dipolarizations of magnetic field. Recent ... ...

    Abstract Plasma convection in the Earth's magnetosphere from the distant magnetotail to the inner magnetosphere occurs largely in the form of mesoscale flows, i.e., discrete enhancements in the plasma flow with sharp dipolarizations of magnetic field. Recent spacecraft observations suggest that the dipolarization flows are associated with a wide range of kinetic processes such as kinetic Alfvén waves, whistler-mode waves, and nonlinear time-domain structures. In this paper we explore how mesoscale dipolarization flows produce suprathermal electron instabilities, thus providing free energy for the generation of the observed kinetic waves and structures. We employ three-dimensional test-particle simulations of electron dynamics one-way coupled to a global magnetospheric model. The simulations show rapid growth of interchanging regions of parallel and perpendicular electron temperature anisotropies distributed along the magnetic terrain formed around the dipolarization flows. Unencumbered in test-particle simulations, a rapid growth of velocity-space anisotropies in the collisionless magnetotail plasma is expected to be curbed by the generation of plasma waves. The results are compared with in situ observations of an isolated dipolarization flow at one of the Magnetospheric Multiscale Mission spacecraft. The observations show strong wave activity alternating between broad-band wave activity and whistler waves. With estimated spatial extent being similar to the characteristic size of the temperature anisotropy patches in our test-particle simulations, the observed bursts of the wave activity are likely to be produced by the parallel and perpendicular electron energy anisotropies driven by the dipolarization flow, as suggested by our modeling results.
    Language English
    Publishing date 2022-03-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-022-08038-x
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  9. Article ; Online: Coarse-grained molecular dynamics simulation of the interface behaviour and self-assembly of CTAB cationic surfactants.

    Illa-Tuset, Sílvia / Malaspina, David C / Faraudo, Jordi

    Physical chemistry chemical physics : PCCP

    2018  Volume 20, Issue 41, Page(s) 26422–26430

    Abstract: In this work we study the behaviour at interfaces and the micelle self-assembly of a cationic surfactant (CTAB) by Molecular Dynamics (MD) simulations of coarse-grained models. We consider both the standard (with explicit water) Martini force field and ... ...

    Abstract In this work we study the behaviour at interfaces and the micelle self-assembly of a cationic surfactant (CTAB) by Molecular Dynamics (MD) simulations of coarse-grained models. We consider both the standard (with explicit water) Martini force field and the implicit solvent version of the Martini force field (Dry Martini). First, we study the behaviour of CTAB at a water/vacuum interface, at a water/organic solvent interface and in a pre-assembled CTAB micelle using both standard and Dry Martini and all-atomic simulations. Our results indicate that there are significant quantitative differences between the predictions of the two models. Interestingly, implicit solvent simulations with Dry Martini show good quantitative agreement with all-atomic MD simulations, better than explicit solvent Martini MD simulations. The computational efficiency of the Martini and Dry Martini models allowed us to study the self-assembly of CTAB in a large system with many micelles. We observe the self-assembly of CTAB into micelles and also the exchange of CTAB molecules between micelles by events such as micelle fusion and fission which are difficult to observe in all-atomic MD simulations due to the time and length scales involved. Under the studied conditions, both Martini models predict a rather different self-assembly behaviour. The standard Martini model predicts a final equilibrium state with spherical micelles with an average size of ≈70 CTAB molecules. In contrast, the Dry Martini model predicts the formation of large tubular micelles with ≈330 CTAB molecules. Compared with experiments, standard Martini and Dry Martini underestimate and overestimate, respectively, the micelle size.
    Language English
    Publishing date 2018-10-11
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c8cp04505d
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  10. Article ; Online: MMS Observations of a Compressed Current Sheet: Importance of the Ambipolar Electric Field.

    DuBois, Ami M / Crabtree, Chris / Ganguli, Gurudas / Malaspina, David M / Amatucci, William E

    Physical review letters

    2022  Volume 129, Issue 10, Page(s) 105101

    Abstract: Spacecraft data reveal a nonuniform ambipolar electric field transverse to the magnetic field in a thin current sheet in Earth's magnetotail that leads to intense E×B velocity shear and nongyrotropic particle distributions. The E×B drift far exceeds the ... ...

    Abstract Spacecraft data reveal a nonuniform ambipolar electric field transverse to the magnetic field in a thin current sheet in Earth's magnetotail that leads to intense E×B velocity shear and nongyrotropic particle distributions. The E×B drift far exceeds the diamagnetic drift and thus drives observed lower hybrid waves. The shear-driven waves are localized to the magnetic field reversal region and are therefore ideally suited for the anomalous dissipation necessary for reconnection. It also reveals substructures embedded in the current density, indicating a compressed current sheet.
    Language English
    Publishing date 2022-09-16
    Publishing country United States
    Document type Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.129.105101
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