@sotoncompchem

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

 Southampton, England
Joined May 2016
  • Tweets236
  • Following125
  • Followers270
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Congratulations to Jeremy Frey - Head of Computational System Section on becoming a Turing Fellow southampton.ac.uk/blog/susse… #turinginst
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David Mobley@davidlmobley16 Jun 2021
New lab preprint, on enhanced sampling methods for water rearrangements: biorxiv.org/content/10.1101/… Also connects with work Jonathan Essex just spoke on at #alchemy2021 (though his will be described in a separate paper). #compchem

Enhancing Sampling of Water Rearrangements on Ligand Binding: A Comparison of Techniques

Water often plays a key role in protein structure, molecular recognition, and mediating protein-ligand interactions. Thus, free energy calculations must adequately sample water motions, which often...

biorxiv.org
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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 cgmartini.nl

Martini Force Field Initiative

A General Purpose Coarse-Grained Force Field.

cgmartini.nl
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AISciNet@AISciNet17 May 2021
Register 4 #AI4Proteins II - ai3sd-cicag-ai4proteins-2605… Event 3 in #AI3SD-@RSC_CICAG series Speakers Chu Wang @PKUShenzhen & @AdrianMulholla1 @BristolUni #Proteins #AI #ArtificialIntelligence #MachineLearning #ML @profechem @nathanbroon @macinchem @SamiKanza @arctoris @Schrodinger
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CompChemURG@CompChemURG17 May 2021
Excited for our first meeting 'Being #CompChemURG: How Diversity Enriches Us' on June 4th, 2021. Don’t forget to register @ bindingsites.co.uk Now it’s time to meet our speakers. First up is @ProfSyK!
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Graeme Day@graeme_day13 May 2021
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!
Chemical Science@ChemicalScience12 May 2021
We are very pleased to announce that Graeme Day @graeme_day has joined the Chemical Science team this month as an Associate Editor 😃🎉 Find out more about Graeme & read some of his latest work over on our blog 👉 ow.ly/Q6Mc50EKPNn
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Graeme Day@graeme_day22 Apr 2021
If you attended #ACS2021 but missed my talks, they are both available in the on-demand presentations until 30 April. #compchem #crystalstructureprediction
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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@Willpoole12315 Apr 2021
2 Postdocs and 1 PhD position available in the Essex group @sotoncompchem! essexgroup.soton.ac.uk/vacan… #compchem
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JCTC Papers@jctc_papers5 Apr 2021
[ASAP] Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems ift.tt/39MobN5

Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems

Abstract. Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an exp

pubs.acs.org
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BioExcel CoE
@BioExcelCoE6 Apr 2021
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. events.prace-ri.eu/event/120…
QM/MM simulations with GROMACS and CP2K running from 22 to 23 April with orange and light brown background.

ALT QM/MM simulations with GROMACS and CP2K running from 22 to 23 April with orange and light brown background.

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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
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Jeremy Frey@profechem22 Mar 2021
Become fully informed! Join us for this excellent series @AISciNet @sotoncompchem @IoFTnetworkplus
RSC_CICAG@RSC_CICAG22 Mar 2021
Registration for #OpenChem21 is still open 25 March: ChimeraX rsc.org/events/detail/46645/… 21 April: Chemical Structure Validation/Standardisation rsc.org/events/detail/46646/… 27 May: GNINA 1.0 rsc.org/events/detail/46647/… 24 June: Advanced DataWarrior rsc.org/events/detail/46648/…
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Exciting postdoctoral research opportunity in the group of Prof Chris Skylaris - please see: jobs.soton.ac.uk/Vacancy.asp… #compchem
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The new Jonathan Essex group website is now live! Check it out at essexgroup.soton.ac.uk/ #compchem
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📢#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! >> sotsef.co.uk/activity_packs #BSW21
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@ojtomsmith@ojtomsmith2 Mar 2021
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
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Punam Rattu@punamrattu12 Feb 2021
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 🙏
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MGMS@MgmsUpdates12 Feb 2021
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! 🎉👩‍💻👨‍💻
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Nice work from the Peter Bond group and experimental collaborators. A truly multidisciplinary effort
Ganesh S Anand@GaneshSAnand110 Feb 2021
Excited to share my group's (Thank you Raghu and Nikhil!) paper in eLife mapping Spike:ACE2 interface and allostery by HDXMS! doi.org/10.7554/eLife.63646 @eLife
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