Finlay Clark
@finlayclrk
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Comp chem PhD student interested in absolute binding free energy calculations @EdinburghChem
Edinburgh, UK
Joined November 2021
RT @MatteoDegiacomi: A PhD position on the characterization of glycoprotein interactomes is available in my group at the University of Edin…
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RT @EphrathSolel: Are you interested in combining #CompChem with #MachineLearning for data-driven catalyst optimization? Check out this e…
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RT @jgreener64: I have two job adverts open at the minute: - A PhD position on fast MLIPs for biomolecules ( - A…
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Thanks to @julienmich80 and @ColeGroupNCL for supervision. Please try the methods and let us know how they work on your data! Feedback is welcome. (6/6)
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RT @ppxasjsm: Have you ever wondered how well alchemical free energy methods for zinc-based metallo-proteins with classic forcefields and o…
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RT @YuanqingWang: I for one think that, for ML force fields to be useful for biomolecular simulations, it's okay to be less accurate, but s…
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RT @rkakamilan: Differentiable simulation to develop molecular dynamics force fields for disordered proteins
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RT @WeiTseHsu: 🚨JCTC alert 🚨: My work in @shirtsgroupCU with @Michael_Shirts was just published in @jctc_papers @JCIM_JCTC - Replica exchan…
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RT @openforcefield: Interested in what OpenFF is doing, but hard to see the big picture from our individual publications? We just published…
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RT @philbiggin: A pleasure to work with Ben Ries, @HighSpeedMode, @nithishwer (@BiochemOxford) and @aniket_magarkar to help automate ABFEs…
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@WeiTseHsu Thanks! Currently, it's limited to using SOMD (Sire/OpenMM). However, it uses BioSimSpace for all the set-up, which also supports running ABFE with GROMACS (. Supporting ABFE with GROMACS shouldn't be too much work and is something we might add in future.
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