SotonCompChem

The University of Southampton has a world class reputation in developing and applying computational methods to chemical, biological and materials problems.

[SotonCompChem @sotoncompchem]

Congratulations to Jeremy Frey - Head of Computational System Section on becoming a Turing Fellow https://t.co/LysTpMC9yv #turinginst

[David Mobley @davidlmobley]

New lab preprint, on enhanced sampling methods for water rearrangements: https://t.co/iFDLQvzjlW

Also connects with work Jonathan Essex just spoke on at #alchemy2021 (though his will be described in a separate paper).

#compchem

[Siewert-Jan Marrink @CG_Martini]

Happy to announce the Martini online workshop, 1-3 September 2021. Registration is now open !
Learn from the experts about Martini 3.0 and the associated tools (martinize, TS2CG, polyply, titratable Martini, Martini database, ....).
For details, see https://t.co/KuBeqaupRT

[SotonCompChem @sotoncompchem]

@chem_essexgroup @marley_samways Aww we remember him as a young whippersnapper just starting out! Congratulations Marley.

[AISciNet @AISciNet]

Register 4 #AI4Proteins II - https://t.co/Ey6G2VKM2d Event 3 in #AI3SD-@RSC_CICAG series Speakers Chu Wang @PKUShenzhen & @AdrianMulholla1 @BristolUni #Proteins #AI #ArtificialIntelligence #MachineLearning #ML @profechem @nathanbroon @macinchem @SamiKanza @arctoris @Schrodinger

[CompChemURG @CompChemURG]

Excited for our first meeting 'Being #CompChemURG: How Diversity Enriches Us' on June 4th, 2021.

Don’t forget to register @ https://t.co/HEGsEx4fCO

Now it’s time to meet our speakers. First up is @ProfSyK!

[Graeme Day @graeme_day]

I'm very excited to start this role and join the @ChemicalScience team as an Associate Editor.

I look forward to seeing submissions of your best work in computational methods, materials discovery, machine learning and more!

[Graeme Day @graeme_day]

If you attended #ACS2021 but missed my talks, they are both available in the on-demand presentations until 30 April. #compchem #crystalstructureprediction

[SotonCompChem @sotoncompchem]

Come work in Soton with the Jon Essex group! Method development and application in biomolecular simulations. Gain access to great supervision and HPC resources

[Will Poole @Willpoole123]

2 Postdocs and 1 PhD position available in the Essex group @sotoncompchem! https://t.co/LHmnUC4aIB #compchem

[JCTC Papers @jctc_papers]

[ASAP] Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems https://t.co/h4vijyPIma

[BioExcel CoE @BioExcelCoE]

Learn to perform QM/MM simulations using #GROMACS and CP2K in our latest course with @PRACE_RI and @ARCHER2_HPC.

Participants will also gain practical experience in running calculations on ARCHER2. Registration is free with limited available spaces.

https://t.co/GSyE1PPojq

[samplchallenges @samplchallenges]

We’re starting to prototype infrastructure for challenges where people submit containerized methods (e.g. for LogP predictions) rather than predictions. Anyone interested in helping us test this out, e.g. with the SAMPL8 logP challenge coming? #compchem #logP #SAMPL8

[Jeremy Frey @profechem]

Become fully informed! Join us for this excellent series @AISciNet @sotoncompchem @IoFTnetworkplus

[SotonCompChem @sotoncompchem]

Exciting postdoctoral research opportunity in the group of Prof Chris Skylaris - please see:

https://t.co/iFoQFnc6Bp

#compchem

[SotonCompChem @sotoncompchem]

The new Jonathan Essex group website is now live!

Check it out at https://t.co/8TrJIfDycv

#compchem

[UoS Public Engagement @UoS_Engagement]

📢#SOTSEF is here, and the Activity Packs are on the way🚀

Our team have started sending the brand new Activity Packs to the enthusiasts without access to the necessary resources to enjoy our #digital SOTSEF📨

It's not too late to request one! >> https://t.co/E0y31HXJJZ #BSW21

[@ojtomsmith @ojtomsmith]

Hi, everyone. This is my #RSCPoster on DFT study of the influence of substituents and lithium-ion cycling on the redox behavior of organic-based redox materials. #RSCEn, #RSCMat, #RSCPoster2021, #RSCPhys #LatinXchem, #Unical

[Punam Rattu @punamrattu]

Thank you @MgmsUpdates and #YMF2021 panel of judges for selecting my poster as a winner! A huge thank you to @ProfSyK and @SKhalidLab, and @nanopore for their continued support 🙏

[MGMS @MgmsUpdates]

We are very pleased to announce @MgmsUpdates #YMF2021 prize winners: Lennart Gundelach (talk), Rhys Evans (talk), Alice Brankin (talk), Jenke Scheen (poster) and Punam Rattu (poster). Congratulations! 🎉👩‍💻👨‍💻