MME_group

The Molecular Modelling & Engineering Group @uclchemeng, led by @matteoslvlgl. We play with enhanced sampling, nucleation and crystallization processes.

[J. Am. Chem. Soc. @J_A_C_S]

Guanine Crystallization by Particle Attachment | Journal of the American Chemical Society @matteoslvlgl
@UCL_MMEgroup https://t.co/0Lhl7VZ0Wf

[Matteo Salvalaglio @matteoslvlgl]

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!

[MME_group @UCL_MMEgroup]

The work of Antoniu is now out in @JCIM_JCTC (https://t.co/69hlmGTtYQ) 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 https://t.co/B7jdm5mDwg

[MME_group @UCL_MMEgroup]

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: https://t.co/91MtvReEer
@Realworldxstals
@uclchemeng

[MME_group @UCL_MMEgroup]

This work is now out in a revised (and more readable) form on @CGD_ACS! Thanks to all who gave us feedback formally & informally!

[MME_group @UCL_MMEgroup]

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 : https://t.co/s3TkoEWNn5

[MME_group @UCL_MMEgroup]

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! https://t.co/kEFtxIgnV8

[UCL Chemical Engineering @uclchemeng]

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

➡️ https://t.co/0xDNa4hyVd

[MME_group @UCL_MMEgroup]

@ZacconeAlessio 🤯🤯🤯!

[MME_group @UCL_MMEgroup]

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 - https://t.co/ichYy4RDp1

[UCL Chemical Engineering @uclchemeng]

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

➡️ https://t.co/4ozpyik5ix

[MME_group @UCL_MMEgroup]

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:
https://t.co/U1LuHH13Wz

[UCL Chemical Engineering @uclchemeng]

It is group photo time at the @uclchemeng Department! Check out these lovely smiles. Say cheese! 🧀 📸 #GreatAttendance #UCLChemicalEngineeringSince1923

[Pat Unwin @Patrick_Unwin]

Looking forward to this visit very much and excited to be back in the historic city of Padova

[Pablo Piaggi @PiaggiPablo]

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.

[MME_group @UCL_MMEgroup]

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!

[MME_group @UCL_MMEgroup]

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 : https://t.co/s3TkoEWNn5

[MME_group @UCL_MMEgroup]

code: https://t.co/KSkStqL09A

[MME_group @UCL_MMEgroup]

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: https://t.co/91MtvReEer
@Realworldxstals
@uclchemeng

[UCL Chemical Engineering @uclchemeng]

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.

➡️ https://t.co/cyFPKu5aKk

[Amita Ummadisingu @AUmmadisingu]

Funded PhD studentship on ‘scalable design of perovskite solar cells inspired by nature’, (https://t.co/n51R7nZf0x) @uclchemeng via UCL EPSRC DTP 2024/25. Apply here (https://t.co/047wWV7qXO). Home/UK students or international students may apply. Closing date: 8 Jan 2024.

[MME_group @UCL_MMEgroup]

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
https://t.co/EDaQJgZW6U

[MME_group @UCL_MMEgroup]

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 https://t.co/OiM05suqpZ