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SUMMARY:Development of a transferable coarse-grained model for biomolecula
 r phase-separation with near-quantitative accuracy. - Anne Aguirre\, Unive
 rsity of Cambridge
DTSTART:20220223T150000Z
DTEND:20220223T153000Z
UID:TALK166552@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The formation of biomolecular condensates via liquid-liquid ph
 ase separation  (LLPS) is one of the primary mechanisms used by cells for 
 spatiotemporal organisation. Importantly\, biomolecular phase separation h
 as been directly linked to many biological functions such as heterochromat
 in organisation and transcription\, DNA repair\, and ribonucleoprotein for
 mation\, as well as dysfunction\, via the formation of pathological aggreg
 ates.\nAlthough experimental techniques are essential for studying the bul
 k phase behaviour of biomolecules\, computer simulations are able to provi
 de more close-up views and intricate molecular details of this phenomenon.
 \nOver the last few years\, the scientific community has made great progre
 ss in developing computational models to study LLPS\, which has helped us 
 link the biomolecular sequences to their macroscopic phase behaviour and d
 ecipher the physicochemical determinants of these transitions. I will pres
 ent Mpipi\, a multiscale coarse-grained model built upon bioinformatics da
 ta and atomistic calculations. ‘The model is designed to capture the dom
 inant role of π–π  and cation–π  interactions\, and the stronger co
 ntribution of arginine vs. lysine in LLPS and to carefully balance out the
  contribution of each amino acid. Using the Mpipi model\, we compute phase
  diagrams for a series of well-studied proteins with near quantitative acc
 uracy.\nI will describe the process of parameterising the force field\, th
 e comparison against other coarse-grained models\, and the validation of t
 he Mpipi model against existing experimental and computational studies.
LOCATION:Wolfson Lecture Theatre\, Dept of Chemistry and Zoom
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