DImEnsION @ Warwick: a research group led by Dr. G.C. Sosso, focussing  on Molecular Simulations of Disordered Systems and Phase Transitions.

We use Computational Methods  to investigate the functional properties of systems of practical relevance, such as water and ice or amorphous solids of interest for electronic devices.

DImEnsION @ Warwick focuses onMolecular Simulations of Disordered Systems and Phase Transitions.


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Case study – The Formation of Ice in Biological Matter

One of the main research interests of the SossoGroup is the formation of ice in biological matter. In 2022, the group as been awarded, as part of collaborative effort involving a number of experimental partners, the Horizon Prize from the Royal Society of Chemistry, for “the development, application and translation of chemical tools for cryobiology”. The animation below contains a brief summary of why understanding and controlling ice formation is key in the context of cryopreservation – and what contributions we have made in that regard.

Case study

The formation of ice on cholesterol crystals: unravelling the molecular-level details by means of a combined effort of experiments and simulations. Check out the whole story – published in an open access article available here. Thanks to the Royal Society of Chemistry for condensing our work into a snazzy video!

Stay in touch with us via Twitter @SossoGroup

Read about how our @RoySocChem prize winners are driving research forward with far-reaching applications in medicine, sustainability and more. https://bit.ly/3VmJQT3 #RSCPrizes

Registration is still open for the 7th Computational Molecular Science (CMS 2024) conference, covering quantum chemistry, machine learning, bio- and soft-matter simulations. We'll also host the RSC TC graduate student meeting. Join us in Warwick! https://warwick.ac.uk/fac/sci/chemistry/chemevents/events/cms2024/

Come and work with us! We are currently recruiting a @LeverhulmeTrust funded 2 year PDRA position in high pressure crystallography: https://warwick-careers.tal.net/vx/appcentre-ext/brand-4/spa-1/candidate/so/pm/1/pl/3/opp/1402-Research-Fellow-109158-0524/en-GB
co-supervised with Dr Nick Funnell @isisneutronmuon and @SossoGroup @warwickchem
Please RT!

💥Join the @SossoGroup at @warwickchem 💥 We are looking for a Postdoc to work on a @LeverhulmeTrust-funded project titled: “Unlocking the Rational Design of Novel Pressure-transmitting Media”, in collaboration with @senngroup . Details at: https://warwick-careers.tal.net/vx/appcentre-ext/brand-4/spa-1/candidate/so/pm/1/pl/3/opp/1404-Research-Fellow-in-Computational-Physical-Chemistry-109150-0524/en-GB .

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Recent Publications

2024

Shane Cullen Christopher M. Miles, Hussein Kenaan

Unravelling the Interactions Between Small Molecules and Liposomal Bilayers via Molecular Dynamics and Thermodynamic Modelling Journal Article Forthcoming

In: International Journal of Pharmaceutics, Forthcoming.

Links | BibTeX

2023

Blow, KE; Whale, TF; Quigley, D; Sosso, GC

Understanding the impact of ammonium ion substitions on heterogeneous ice nucleation Journal Article Forthcoming

In: Faraday Discussions, Forthcoming.

Links | BibTeX

Barnard, T; Sosso, GC

Combining machine learning and molecular simulations to predict the stability of amorphous drugs Journal Article

In: The Journal of Chemical Physics, vol. 159, no. 1, pp. 014503, 2023.

Links | BibTeX

Blow, KE; Tribello, GA; Sosso, GC; Quigley, D

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation Journal Article

In: The Journal of Chemical Physics, vol. 158, no. 22, pp. 224102, 2023.

Links | BibTeX

Fakhoury, Z; Sosso, GC; Habershon, S

Generating protein folding trajectories using contact-map-driven directed walks Journal Article

In: Journal of Chemical Information and Modeling, vol. 63, no. 7, pp. 2181–2195, 2023.

Links | BibTeX

González-Jiménez, M; Barnard, T; Russell, BA; Tukachev, NV; Javornik, U; Hayes, L-A; Farrell, AJ; Guinane, S; Senn, HM; Smith, AJ; Wilding, M; Mali, G; Nakano, M; Miyazaki, Y; McMillan, P; Sosso, GC; Wynne, K

Understanding the emergence of the boson peak in molecular glasses Journal Article

In: Nature Communications, vol. 14, no. 1, pp. 1–11, 2023.

Links | BibTeX

2022

Barnard, T; Tseng, S; Darby, JP; Bartók, AP; Broo, A; Sosso, GC

Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor Journal Article

In: Molecular Systems Design & Engineering, 2022.

Links | BibTeX

Warren, MT; Galpin, I; Hasan, M; Hindmarsh, SA; Padrnos, JD; Edwards-Gayle, C; Mathers, RT; Adams, DJ; Sosso, GC; Gibson, MI

Minimalistic ice recrystallisation inhibitors based on phenylalanine Journal Article

In: Chemical Communications, vol. 58, no. 55, pp. 7658–7661, 2022.

Links | BibTeX

Sosso, GC; P, Sudera; Backes, AT; Whale, TF; Fröhlich-Nowoisky, J; Bonn, M; Michaelides, A; Backus, EHG

The role of structural order in heterogeneous ice nucleation Journal Article

In: Chemical Science, vol. 13, iss. 17, pp. 5014-5026, 2022.

Links | BibTeX

Warren, MT; Galpin, I; Bachtiger, F; Gibson, MI; Sosso, GC

Ice recrystallization inhibition by amino acids: the curious case of alpha- and beta-alanine Journal Article

In: The Journal of Physical Chemistry Letters, vol. 13, no. 9, pp. 2237-2244, 2022.

Links | BibTeX

Miles, CM; Hsu, P-C; Dixon, AM; Khalid, S; Sosso, GC

Lipid bilayers as potential ice nucleating agents Journal Article

In: Physical Chemistry Chemical Physics, vol. 24, iss. 11, pp. 6476-6491, 2022.

Links | BibTeX

Gasparotto, P; Fitzner, M; Cox, SJ; Sosso, GC; Michaelides, A

How do interfaces alter the dynamics of supercooled water? Journal Article

In: Nanoscale, vol. 14, iss. 11, pp. 4254-4262, 2022.

Links | BibTeX

2021

Herlihy, A; Geddes, HS; Sosso, GC; Bull, CL; Ridley, CK; Goodwin, AL; Senn, MS; Funnell, NP

Recovering local structure information from high-pressure total scattering experiments Journal Article

In: Journal of Applied Crystallography, vol. 54, no. 6, pp. 1546-1554, 2021.

Links | BibTeX

Blow, KE; Quigley, D; Sosso, GC

The seven deadly sins: When computing crystal nucleation rates, the devil is in the details Journal Article

In: The Journal of Chemical Physics, vol. 155, no. 4, pp. 040901, 2021.

Links | BibTeX

Stevens, CA; Bachtiger, F; Kong, X-D; Abriata, LA; Sosso, GC; Gibson, MI; Klok, H-A

A minimalistic cyclic ice-binding peptide from phage display Journal Article

In: Nature Communications, vol. 12, pp. 2675, 2021.

Links | BibTeX

Wang, L; Chen, J; Cox, SJ; Liu, L; Sosso, GC; Li, N; Gao, P; Michaelides, A; Wang, E; Bai, X

Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries Journal Article

In: Physical Review Letters, vol. 126, no. 13, pp. 136001, 2021.

Links | BibTeX

Mistry, MV; Cottom, J; Patel, K; Shluger, AL; Sosso, GC; Pobegen, G

Modelling the interactions and diffusion of NO in amorphous SiO2 Journal Article

In: Modelling and Simulation in Materials Science and Engineering, vol. 29, no. 3, pp. 035008, 2021.

Links | BibTeX

Bachtiger, F; Congdon, TR; Stubbs, C; Gibson, MI; Sosso, GC

The atomistic details of the ice recrystallisation inhibition activity of PVA. Journal Article

In: Nature Communications, vol. 12, no. 1323, 2021.

Links | BibTeX

2020

Lawrence, J; Sosso, GC; Đorđević, L; Pinfold, H; Bonifazi, D; Constantini, G

Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding Journal Article

In: Nature Communications, vol. 11, pp. 2103, 2020.

Links | BibTeX

Ansari, N; Onat, B; Sosso, GC; Hassanali, A

Insights into the Emerging Networks of Voids in Simulated Supercooled Water Journal Article

In: The Journal of Physical Chemistry B, vol. 124, no. 11, pp. 2180-2190, 2020.

Links | BibTeX

Barnard, T; Hagan, H; Tseng, S; Sosso, GC

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

In: Molecular Systems Design and Engineering, vol. 5, pp. 317-329, 2020.

Links | BibTeX

Bosoni, E; Campi, D; Donadio, D; Sosso, G C; Behler, J; Bernasconi, M

Atomistic simulations of thermal conductivity in GeTe nanowires Journal Article

In: Journal of Physics D: Applied Physics, vol. 53, pp. 054001, 2020.

Links | BibTeX


Gabriele teaches Statistical Mechanics – that branch of physics connecting the microscopic world (stuff best dealt with via Quantum Mechanics) and the macroscopic world (stuff described by Thermodynamics).

Incidentally, Statistical Mechanics also represents the theoretical foundations of much of the computational work taking place at DImEnsION @ Warwick…

On top of that, Gabriele will soon lecture about Thermodynamics as well, and he will also deliver part of a module ominously named “Advanced Computational Chemistry”.

Everything relevant to the Statistical Mechanics module can be found on Moodle Warwick, but check out our Teaching page for selected material…

Most importantly, do remember…

love stat mech

A number of opportunities to join DImEnsION @ Warwick are presently availabe:

sosso

Want to know more? Thinking about getting involved? Drop us a line at [email protected].