Highlights

A Minimalistic Cyclic Ice-binding Peptide from Phage Display


Nature Communications

Just published

DOI: 10.1038/s41467-021-22883-w

In this collaboration with EPFL, Switzerland and the Gibson group here at Warwick, billions of potential ice-binding peptides were screened using phage display - using a virus to generate loads of peptides and isolating those which display ice-binding activity.

We then used molecular dynamics to investigate exactly how discovered peptides bind to ice, allowing us to probe how structural differences affect ice-binding activity. Screening billions of peptides, and investigating binding activity - exciting stuff! Have a look at the paper online or grab a .pdf. The University of Warwick press release can be found here.

 

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Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries


Physical Review Letters

Just published

DOI: 10.1103/PhysRevLett.126.136001

The humble NaCl crystals strike again! Some impressive microscopy (and some simulations as well - of course!) in this Physical Review Letter we were lucky enough to be involved with. Have a look at our paper online or grab a .pdf.

 

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Solving the Puzzle of Polymers Binding to Ice for Cryopreservation


Nature Communications

Just accepted

DOI: 10.1038/s41467-020-15898-2

Up to now, the ice community has been working under the assumption that short polymers do not bind strongly enough to the ice crystals, but in this work we demonstrate that it is the subtle balance between these binding interactions and the effective volume occupied by the polymers at the interface with ice that determine their effectiveness in hindering ice re-crystallization.

This work brings together experimental measurements of ice recrystallization inhibition and computer simulations. The latter are invaluable tools to gain microscopic insight into processes such as the formation of ice, as they are able to see what is happening in very fast or very small processes which are hard to see via even the most advanced experimental techniques. Have a look at the paper online or grab a .pdf. The University of Warwick press release can be found here.

 

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Modelling the Interactions of NO in a-SiO2


Modelling and Simulations in Materials Science and Engineering

Just accepted

DOI: 10.1088/1361-651X/abdc69

This work has been led by the group of Alex Shluger at UCL Physics. We have helped by quantifying the extent of the regions of empty space (we call them "voids") within the the system (amorphous SiO_2), which is important to understand the diffusion of small molecules such as NO through the amorphous phase. Have a look
at the paper online or grab a .pdf.

Our voids framework, which we have been using quite a lot in the context of liquid water appears to have found yet another playground... stay tuned for some more updates re: the code itself. Soon enough you might find it on GitHub!

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Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding


Nature Communications

Just accepted

DOI: 10.1038/s41467-020-15898-2

This one took about two years! A collaborative work led by the Costantini Group where we used a combination of (very) fancy STM techniques and some density functional theory calculations to elucidate the emergence of halogen bonding in self-assembled monolayers. That's right, for once we took electrons into account - very refreshing to get back to CP2K. Also, obligatory kudos to Ondřej Krejčí & Co., who have implemented a very useful code for simulating STM images via DFT simulations. Have a look at our paper online or grab a .pdf. See it highlighted on the Nature website here!

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Insights into the Emerging Networks of Voids in Simulated Supercooled Water


Journal of Physical Chemistry B

Just accepted

DOI: 10.1021/acs.jpcb.9b10144

Another outcome of our collaboration with the group of Dr. Ali Hassanali (ICTP Trieste, IT)! This time, we have been looking at some subtle details of the structure of supercooled water in relation to the emergence of regions of empty space in the liquid. Far from being just a curiosity, these findings provide an interesting take on the (in)famous low- vs high-density water debate and offer a novel perspective on the structural properties of supercooled liquids as we approach the glass transition temperature. Looking at the dynamical properties of these cavities would be the natural next step… but we’re also working on a piece of code that might be of use to tackle the characterisation of regions of empty space across a variety of different systems. In a nutshell: stay tuned, folks… meanwhile, have a look at the paper online or grab a .pdf.

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Enhancement of macromolecular ice recrystallization inhibition activity by exploiting depletion forces


Journal of Physics D: Applied Physics

Just accepted

DOI: 10.1088/1361-6463/ab5478

Yet another exploit for the machine learning-based interatomic potential we have developed in 2012 for the phase change material GeTe. In this paper, we have computed the thermal conductivity of GeTe nanowires (a key component of a rather fancy device architecture for non-volatile memories) by means of large scale molecular dynamics simulations - only possible thanks to the power of neural networks (and a tad bit of physical intuition, I should add). Some interesting trends emerged… have a look at the paper online or grab a .pdf.

 

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Less may be more: an informed reflection on molecular descriptors for drug design and discovery


Molecular Systems Design and Engineering

Just accepted

DOI: 10.1039/C9ME00109C

This is the very first paper from the SossoGroup! Harry, Steven and Trent have all worked on this during their Master's research project, making quite an effort during the last summer to finalise a contribution which will feature in the RSC Molecular Systems Design & Engineering themed collection: MSDE Emerging Investigators 2020. This is preliminary work aimed at probing the potential of specific descriptors to be leveraged in the context of drug design - with a materials science twist, obviously! Have a look at the paper online or grab a .pdf. Of one thing I am quite confident about: there will be more - stay tuned, folks!

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Harnessing machine learning potentials to understand the functional properties of phase-change materials


MRS Bulletin

Published 05-09-19

DOI: 10.1557/mrs.2019.202

At the very beginning of my PhD (2009, I believe?!) I developed a machine learning potential for the phase change material GeTe. Phase change materials for data storage are quite an essential ingredient of future memory devices - and little did I know at the time that such a potential would be at the heart of so many computational works (more than 15 as we speak) from then on. This paper has been conceived and written by myself and my PhD supervisor - a pivotal figure/influence in my academic career. It is thus with some satisfaction that I would encourage you to have a look at the paper online or grab a .pdf. You will find a hopefully balanced discussion of what machine learning can do for us in the field of phase change materials, with quite a few references to recent advances and a honest take on the limitations we will have to face in the near future.

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Enhancement of macromolecular ice recrystallization inhibition activity by exploiting depletion forces


ACS Macro Letters

Published 09-08-19

DOI: 10.1021/acsmacrolett.9b00386

In case you didn't know, we are lucky enough to have in Warwick a world-leading experimentalist working on ice: Prof. Matt Gibson, who has been looking for a while into the foggy business of ice re-crystallization inhibition, that is the impact of specific chemicals in controlling the growth of ice crystals in the context of e.g. cryopreservation protocols. This paper is about the impact of depletion forces - and as a StatMech person, this was too good an opportunity to jump on board. As such, you'll find a qualitative (pen & paper only!) discussion of said depletion effects providing further support to a very solid set of experimental results, which are very much suggestive of the sheer importance of the aggregation of ice re-crystallization inhibition agents. Have a look at the paper online, or grab a .pdf. This is the very first work featuring a collaboration between the Gibson group and the Sosso Group… stay tuned, I am positive there will be many more to come!

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Full Publications List

84 entries « 2 of 2 »

2015

Fitzner, Martin; Sosso, Gabriele C; Cox, Stephen J; Michaelides, Angelos

The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity Journal Article

Journal of the American Chemical Society, 137 (42), pp. 13658–13669, 2015.

BibTeX

2014

Hassanali, Ali A; Giberti, Federico; Sosso, Gabriele C; Parrinello, Michele

The role of the umbrella inversion mode in proton diffusion Journal Article

Chemical Physics Letters, 599 , pp. 133–138, 2014, ISSN: 00092614.

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Sosso, Gabriele C; Colombo, Jader; Behler, Jörg; Gado, Emanuela Del; Bernasconi, Marco

Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe Journal Article

The Journal of Physical Chemistry B, 118 (47), pp. 13621–13628, 2014, ISSN: 1520-6106, 1520-5207.

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Hassanali, Ali A; Giberti, Federico; Sosso, Gabriele C; Parrinello, Michele

The role of the umbrella inversion mode in proton diffusion Journal Article

Chemical Physics Letters, 599 , pp. 133–138, 2014.

BibTeX

Sosso, Gabriele C; Colombo, Jader; Behler, Jörg; Gado, Emanuela Del; Bernasconi, Marco

Dynamical heterogeneity in the supercooled liquid state of the phase change material gete Journal Article

The Journal of Physical Chemistry B, 118 (47), pp. 13621–13628, 2014.

BibTeX

2013

Mazzarello, Riccardo; Sosso, Gabriele Cesare; Miceli, Giacomo; Caravati, Sebastiano; Donadio, Davide; Behler, Jörg; Bernasconi, Marco

Nanosession: Phase Change Materials Incollection

Frontiers in Electronic Materials, pp. 155–162, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, 2013, ISBN: 978-3-527-66770-3 978-3-527-41191-7.

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Caravati, Sebastiano; Sosso, Gabriele C; Bernasconi, Marco; Parrinello, Michele

Density functional simulations of hexagonal Ge2Sb2Te5 at high pressure Journal Article

Physical Review B, 87 (9), 2013, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Giberti, Federico; Behler, Jörg; Bernasconi, Marco

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations Journal Article

The Journal of Physical Chemistry Letters, 4 (24), pp. 4241–4246, 2013, ISSN: 1948-7185.

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Caravati, Sebastiano; Sosso, Gabriele C; Bernasconi, Marco; Parrinello, Michele

Density functional simulations of hexagonal Ge 2 Sb 2 Te 5 at high pressure Journal Article

Physical Review B, 87 (9), pp. 094117, 2013.

BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Giberti, Federico; Behler, Jörg; Bernasconi, Marco

Fast crystallization of the phase change compound GeTe by large-scale molecular dynamics simulations Journal Article

The journal of physical chemistry letters, 4 (24), pp. 4241–4246, 2013.

BibTeX

Sosso, Gabriele C; Miceli, G; Caravati, Sebastiano; Donadio, Davide; Behler, Jörg; Bernasconi, Marco

Nanosession: Phase Change Materials Incollection

Frontiers in Electronic Materials, pp. 157, Wiley-VCH Verlag GmbH & Co. KGaA, 2013.

BibTeX

2012

Sosso, G C; Behler, J; Bernasconi, M

Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials Journal Article

physica status solidi (b), 249 (10), pp. 1880–1885, 2012, ISSN: 03701972.

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Sosso, G C; Behler, J; Bernasconi, M

Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials Journal Article

Physica Status Solidi (b), 249 (10), pp. 1880–1885, 2012, ISSN: 03701972.

Links | BibTeX

Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

Physical Review B, 86 (10), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

Physical Review B, 86 (10), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

Physical Review B, 86 (10), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

Physical Review B, 85 (17), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

Physical Review B, 85 (17), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

Physical Review B, 85 (17), 2012, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Neural network interatomic potential for the phase change material GeTe Journal Article

Physical Review B, 85 (17), pp. 174103, 2012.

BibTeX

Sosso, Gabriele C; Behler, Joerg; Bernasconi, Marco

Breakdown of Stokes--Einstein relation in the supercooled liquid state of phase change materials Journal Article

physica status solidi (b), 249 (10), pp. 1880–1885, 2012.

BibTeX

Sosso, Gabriele C; Donadio, Davide; Caravati, Sebastiano; Behler, Jörg; Bernasconi, Marco

Thermal transport in phase-change materials from atomistic simulations Journal Article

Physical Review B, 86 (10), pp. 104301, 2012.

BibTeX

2011

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles Journal Article

Physical Review B, 83 (13), 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles Journal Article

Physical Review B, 83 (13), 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge2Sb2Te5 from first principles Journal Article

Physical Review B, 83 (13), 2011, ISSN: 1098-0121, 1550-235X.

Links | BibTeX

Sosso, Gabriele C; Caravati, Sebastiano; Mazzarello, Riccardo; Bernasconi, Marco

Raman spectra of cubic and amorphous Ge 2 Sb 2 Te 5 from first principles Journal Article

Physical Review B, 83 (13), pp. 134201, 2011.

BibTeX

2009

Sosso, G C; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (24), pp. 245401, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (24), pp. 245401, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (24), pp. 245401, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (9), pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (9), pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, G C; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (9), pp. 095410, 2009, ISSN: 0953-8984, 1361-648X.

Links | BibTeX

Sosso, GC; Caravati, S; Bernasconi, M

Vibrational properties of crystalline Sb2Te3 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (9), pp. 095410, 2009.

BibTeX

Sosso, GC; Caravati, S; Gatti, C; Assoni, S; Bernasconi, M

Vibrational properties of hexagonal Ge2Sb2Te5 from first principles Journal Article

Journal of Physics: Condensed Matter, 21 (24), pp. 245401, 2009.

BibTeX

84 entries « 2 of 2 »