The Molecular Modelling & Engineering Group @uclchemeng, led by @matteoslvlgl. We play with enhanced sampling, nucleation and crystallization processes.
London, England
Joined May 2017
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MME_group retweeted
Guanine Crystallization by Particle Attachment | Journal of the American Chemical Society @matteoslvlgl
@UCL_MMEgroup pubs.acs.org/doi/10.1021/jac…
MME_group retweeted
thanks @tiwarylab for the opportunity to talk about our work! credits for the results I have shown go to @nicholasfrancia for the CSP reduction ideas, and twitterless Edgar Olehnovics @UCL_MMEgroup for the hard work on getting flow-based free energy calculations up and running!
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The work of Antoniu is now out in @JCIM_JCTC (lnkd.in/e3cBJTvN) together with an application of MFI to the study of beta scission reactions in explicitly solvated systems led by Francesco Serse in collaboration with Matteo Pelucchi @polimi lnkd.in/eaeZhgQ8
Estimating the convergence of MetaD usually requires a-posteriori analysis. Moreover the sampling obtained while tuning simulation parameters goes unused. Antoniu developed an approach (& code) to tackle these issues: chemrxiv.org/engage/chemrxiv…
@Realworldxstals
@uclchemeng
This work is now out in a revised (and more readable) form on @CGD_ACS! Thanks to all who gave us feedback formally & informally!
Digitally designing crystallization processes from molecular structure. What does it entail & how close are we? These and other questions are addressed in this (rather extensive) collaborative work led by Chris Burcham @EliLillyandCo : doi.org/10.26434/chemrxiv-20…
A new preprint is out, led by
@FBachtiger!
We use thermodynamics of phase transitions in confined volumes to estimate the solubility curve of molecular crystals from a handful of equilibrium MD simulations and assess agreement with exp. data! doi.org/10.26434/chemrxiv-20…
MME_group retweeted
We had the pleasure of welcoming back John Garside (1960-1966) @uclchemeng as we hosted alumni in celebration of 100 years of Chemical Engineering at UCL. Listen to John as he shares fond memories of his time at @UCL. #UCLChemicalEngineeringSince1923
➡️ buff.ly/4eDUais
A new preprint & research direction! Led by Edgar and in collaboration with @Michael_Shirts + Ahmad's team @abbvie: Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models - go.shr.lc/3xDZ65J
MME_group retweeted
We are delighted to announce that Prof Marco Mazzotti @eth_en will be joining @uclchemeng for a Centenary Seminar on "The role of CCS and CDR in reaching net-zero".
Join us on weds, 24 April 2024 @3pm!
#UCLChemicalEngineeringSince1923
➡️ buff.ly/3U41Q42
We have a PhD opening within ht-MATTER - High-throughput modelling of Molecular crystals out-of-equilibrium - @uclchemeng!
If you are interested in molecular simulations, crystal nucleation, & statmech, get in touch!
RTs (RPs?) appreciated!
Details:
findaphd.com/phds/project/ph…
MME_group retweeted
It is group photo time at the @uclchemeng Department! Check out these lovely smiles. Say cheese! 🧀 📸 #GreatAttendance #UCLChemicalEngineeringSince1923
MME_group retweeted
Looking forward to this visit very much and excited to be back in the historic city of Padova
Next Friday we'll host prof. @Patrick_Unwin in a seminar about #Electrochemistry: "𝙒𝙞𝙩𝙝 𝙖 𝙇𝙞𝙩𝙩𝙡𝙚 𝙃𝙚𝙡𝙥 𝙁𝙧𝙤𝙢 𝙈𝙮 𝙁𝙧𝙞𝙚𝙣𝙙𝙨: 𝙏𝙝𝙚 𝙉𝙚𝙬 𝙀𝙧𝙖 𝙤𝙛 𝙃𝙞𝙜𝙝 𝙏𝙝𝙧𝙤𝙪𝙜𝙝𝙥𝙪𝙩 𝙀𝙡𝙚𝙘𝙩𝙧𝙤𝙘𝙝𝙚𝙢𝙞𝙘𝙖𝙡 𝙈𝙪𝙡𝙩𝙞𝙢𝙞𝙘𝙧𝙤𝙨𝙘𝙤𝙥𝙮"
#discunipd
MME_group retweeted
See below an excellent opportunity to work with me and other researchers at NanoGUNE in a vibrant and international environment in the beautiful city of Donostia-San Sebastián. Contact me if you are interested in applying. The topic will be ML applied to molecular simulation.
🔬Combined Master + PhD Positions 🔬
🗓️ Deadline: 29/02/2024
👉 ow.ly/k8T050QvjzI
#física #química #biología #ingeniería
#MasterThesis #PhDThesis
Digitally designing crystallization processes from molecular structure. What does it entail & how close are we? These and other questions are addressed in this (rather extensive) collaborative work led by Chris Burcham @EliLillyandCo : doi.org/10.26434/chemrxiv-20…
This is a collaboration across institutions and departments involving @UCSBengineering, @UofIResearch,@UCLChemistry, and @uclchemeng.
@nicholasfrancia (now @ccdc_cambridge) led our contribution to this paper during his PhD!
Feedback is very welcome!
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Estimating the convergence of MetaD usually requires a-posteriori analysis. Moreover the sampling obtained while tuning simulation parameters goes unused. Antoniu developed an approach (& code) to tackle these issues: chemrxiv.org/engage/chemrxiv…
@Realworldxstals
@uclchemeng
MME_group retweeted
Explore our new @uclchemeng Centenary publication, offering an overview of our department during the Centenary year 2023-24. Discover the department's rich history and explore our significant accomplishments and milestones spanning the past century.
➡️ buff.ly/472eWTV
MME_group retweeted
Funded PhD studentship on ‘scalable design of perovskite solar cells inspired by nature’, (ucl-epsrc-dtp.github.io/2024…) @uclchemeng via UCL EPSRC DTP 2024/25. Apply here (ucl.ac.uk/epsrc-doctoral-tra…). Home/UK students or international students may apply. Closing date: 8 Jan 2024.
Our review on "Molecular simulation approaches to study crystal nucleation from solutions" is out & open access in WIRES Computational Molecular Science! Thanks to @Sossogroup & the anonymous reviewers for their feedback! @Realworldxstals @uclchemeng
wires.onlinelibrary.wiley.co…
Understanding nucleation from solution is crucial in many scientific fields & atomistic simulations can help, but choosing the right method is tricky. In this preprint we review applicability & insights attainable with different MD-based approaches 1/3 chemrxiv.org/engage/chemrxiv…
MME_group retweeted
#compchem Good read: Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges doi.org/10.1002/wcms.1697