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Sarah Rauscher

@sarahrauscher.bsky.social
305 followers 283 following 19 posts

Associate Professor, Computational biophysicist @UofT rauscher-group.physics.utoronto.ca

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Sarah Rauscher @sarahrauscher.bsky.social · 08/10/2026
New preprint from our lab! Generating Structural Ensembles of Disordered Proteins with Diffusion Models Preprint: doi.org/10.64898/202... Code: github.com/rauscher-lab... #MachineLearning #MolecularDynamics #ComputationalBiophysics #IntrinsicallyDisorderedProteins
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Gabi Heller @g-heller.bsky.social · 22/09/2026
Our mission is to make intrinsically disordered proteins (IDPs) druggable for everyone. Our first tool, SpinForecast, developed by @bindresearch.org with @ucl.ac.uk, takes a step towards that goal by dramatically speeding up #NMR assignments for IDPs. 🍝🧲🖥️
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Bettina Keller @bettinagkeller.bsky.social · 08/07/2026
📢 We're hiring a PhD student (4 years) in computational chemistry at Freie Universität Berlin. Research on molecular dynamics, molecular kinetics, rare events & machine learning. Apply by 3 Aug 2026: jobs.fu-berlin.de/job/Research... #CompChem
jobs.fu-berlin.de
Research assistant (praedoc) (f/m/d) DM-786
Research assistant (praedoc) (f/m/d) DM-786
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Elisa Fadda @elisafadda.bsky.social · 17/04/2026
We have some fresh and cool #glycotime 🧪 on the impact of including glycosylation explicitly in de novo binder design. Filtering the results of a recent open competition for novel binders to the Nipah Virus Glycoptrotein (NiV-G) with ReGlyco improves the pipeline efficiency significantly ⬇️
a. Structure of the Nipah Virus Glycoprotein (NiV-G) homotetramer (aa 92-602) reconstructed from cryo-EM structures (PDB 7TXZ and 7TY0) bound to broadly neutralising antibody nAH1.3 Fabs30 (not shown). Static (single) glycans 3D structures (shown with sticks in blue) were reconstructed with GlycoShape ReGlyco17, where the choice of the glycan type was guided by glycoproteomics analysis36. The visible six glycan sites on chains A, B and D are mapped onto the structure, while glycans on chain C are not labelled for clarity. b. Structure of the glycosylated NiV-G recostructured with GlycoShape ReGlyco Ensemble29 using 150 frames from the MD trajectories of each selected glycan. Rendering effect is obtained with a “long exposure” filter to reflect the glycan dynamics. Sterically constrained glycans and rigid regions of the saccharides can be identified by the darker blue colour. c. Structure of the glycosylated NiV-G as in panel b. but with each one of the 150 glycan frames shown in dark blue, to illustrate the potentially occluded volume of the NiV-G protein surface
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Research & Innovation | University of Toronto Mississauga @utm-research.bsky.social · 23/03/2026
✨Congratulations to Prof. Sarah Rauscher! She's just received the 2025 Early Career Researcher Award from the Biophysical Society of Canada. Read the full announcement: uoft.me/cgo. @biophyscanada.bsky.social @sarahrauscher.bsky.social @utm.utoronto.ca
uoft.me
Sarah Rauscher receives national Early Career Researcher Award for advancements in computational biophysics | Research and Innovation
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Davide Mercadante @mercadantelab.bsky.social · 19/03/2026
Now published in JACS🚨!! We introduce Martini3-NMR: a framework that can incorporate NMR observables directly into coarse-grained Martini models. This enables experimentally driven, high-efficiency & high-accuracy simulations in the wake of integrative biophysics! pubs.acs.org/doi/10.1021/...
pubs.acs.org
Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein Systems
Structural dynamics play critical roles for the biological activity of protein molecules. Characterizing the inherent conformational landscapes of these macromolecules remains a major experimental and...
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Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · 16/03/2026
We are hiring a postdoc in computational biophysics and machine learning studies of intrinsically disordered proteins We aim to study the function of IDPs by combining CG MD, ML and bioinformatics in collaboration with @tanjamittag.bsky.social & @rhp-lab.bsky.social tinyurl.com/REWIRE-PD
Postdoc position:Computational Biophysics of Disordered Proteins, Lindorff-Larsen group, University of Copenhagen, Denmark

https://tinyurl.com/REWIRE-PD
Deadline May 3rd, 2026
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Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · 09/03/2026
Community perspective: Toward a unified framework for determining conformational ensembles of disordered proteins 🍝 with framework for experimental data acquisition, computational ensemble generation & validation Led by @hamidrgh.bsky.social, Silvio Tosatto & Alex Monzon doi.org/10.1038/s415...
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Biophysical Society of Canada @biophyscanada.bsky.social · 01/03/2026
The 11th annual BSC meeting will be held at the University of Manitoba in Winnipeg, May 19-22, 2026. March 15: Abstract submission March 31: BSC travel awards April 15: Early bird registration May 1: Late abstract submission Details & program: event.fourwaves.com/bsc2026/pages
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Sarah Rauscher @sarahrauscher.bsky.social · 03/03/2026
I'm grateful to the Biophysical Society of Canada ‪@biophyscanada.bsky.social‬ for this recognition of our lab's research, and I'm very much looking forward to giving a lecture at this year's annual meeting in Winnipeg!
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David Hathcock @davidhathcock.bsky.social · 22/12/2025
Postdoctoral Job Opportunity! I am hiring a postdoc to join my group next fall. Many possible research directions in theoretical biophysics and nonequilibrium statistical mechanics. See the posting linked below for details — apply by Jan 15th for full consideration.
physics.utoronto.ca
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Jerelle Joseph @jerelleaj.bsky.social · 05/12/2025
Want to learn about how we use computational approaches at different scales to study biomolecular condensates? Check out our latest review, out in Advances in Physics X @juliamaristany.bsky.social @alinaemelianova.bsky.social @rcollepardo.bsky.social www.tandfonline.com/doi/epdf/10....
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davidasivak.bsky.social @davidasivak.bsky.social · 05/12/2025
We’re hiring! The Department of Physics @sfuphysics.bsky.social at Simon Fraser U (in beautiful and vibrant Vancouver) seeks applications for an Assistant or Associate Professor in Experimental Biophysics, encompassing all scales of life from molecules to ecosystems. @sfuscience.bsky.social
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Dr. Jules Marien @marienj.bsky.social · 19/11/2025
So proud of this work in which we managed to extract valuable information from the intra- and interdomain dynamics of the Tau protein, it indeed looks like there is valuable information to find in protein disorder, if one figures out how to retrieve it !
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paulschanda.bsky.social @paulschanda.bsky.social · 18/10/2025
📢 New preprint: Experiment-guided AlphaFold3 resolves accurate protein ensembles. doi.org/10.1101/2025... AlphaFold3 is incredible, but has crucial limitations: it typically collapses to a single conformation, ignoring the inherent dynamics of proteins. And it can be wrong. Here's a solution. 🧵👇
Structures from AlphaFold3 - while often impressively good - tend to fail representing the dynamic ensembles accurately. And often parts of the structure are not correct.
Adding experimental data, directly in AlphaFold's diffusion step, provides physically realistic protein ensembles. This image shows two cases where AlphaFold3-only structures were largely improved by guiding with experimental data.
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Roberto Chica Lab @chicalab.bsky.social · 30/09/2025
Thrilled to share that our latest article is now out in final form! A great collaboration with @fraserlab.com and @silviaosuna.bsky.social. Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release www.nature.com/articles/s41...
nature.com
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release - Nature Communications
Distal mutations, though far from the active site, enhance Kemp eliminase catalysis by tuning conformational dynamics that facilitate substrate binding and product release, thereby promoting the full catalytic cycle.
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jackie pelham @pelhamjackie.bsky.social · 27/08/2025
New IDPSeminars season on deck 🤩 We hope you can join us to learn about some exciting science! More info in the post below👇
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paulschanda.bsky.social @paulschanda.bsky.social · 25/08/2025
📢 New preprint: Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes. We addressed a long-standing question that people debated already in the 1970s - but it still remained open: Do proteins in crystals move as they do in solution? We used ring flips to find out. 1/n
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Stephanie Wankowicz @stephanieaw.bsky.social · 12/08/2025
We are thrilled to be part of Project Diffuse, building infrastructure for the dynamic future of structural biology. We are helping to lead the modeling and encoding efforts of this project, including designing infrastructure that allows AI to learn from the full complexity of experimental data.
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Karson Chrispens @karsonchrispens.bsky.social · 20/06/2025
Hi bluesky scientists! Recently, @stephanieaw.bsky.social @fraserlab.com held a workshop at UCSF to discuss methods for modeling heterogeneity in structural biology (conformationalensembles.github.io).
prereview.org
PREreview of “Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction”
Authored by Karson Chrispens and 2 other authors
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Wojciech Kopec @wojciechkopec.bsky.social · 20/05/2025
Very happy that this story found its home at @pnas.org www.pnas.org/doi/10.1073/...
pnas.org
PNAS
Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...
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Stephanie Wankowicz @stephanieaw.bsky.social · 15/04/2025
The Tortured Proteins Department Esp. 2 with @fraserlab.bsky.social is out! In addition to bantering about the craziness of the times, we chat about some recent exciting preprints (see links below). open.spotify.com/show/10PHVou...
creators.spotify.com
Episode 2: Cool Science Among Continued Uncertainty by The Tortured Proteins Department
We chatted about the continued chaos of science infrastructure and dived into some cool science from recent meetings Jaime and Stephanie attended. We introduce two new segments: preprints and how to d...
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Nature Chemical Biology @natchembio.nature.com · 25/04/2025
A Perspective by @stephanieaw.bsky.social and @fraserlab.com discusses ways macromolecules use conformational entropy to control binding, catalysis, and allostery www.nature.com/articles/s41...
nature.com
Advances in uncovering the mechanisms of macromolecular conformational entropy - Nature Chemical Biology
Protein conformational entropy plays a vital role in functions like binding and catalysis. This Perspective discusses three ways macromolecules use conformational entropy: prepaying entropic costs, re...
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Alán Aspuru-Guzik @aspuru.bsky.social · 23/04/2025
I am glad that this profile written by Luc Rinaldi for Toronto Life Magazine is out. It is about what I am doing and where I am going. Thanks to Luc for the time he took to write this piece. #chemsky #compchemsky
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Trevor GrandPre @myphysicsjourney.bsky.social · 16/04/2025
Hello Everyone, I’m following up to share the job advertisement for a postdoctoral position in my theory/computational group, starting this fall. The position will focus on non-equilibrium biophysics and soft matter. The job ad is here: wustl.wd1.myworkdayjobs.com/en-US/Extern....
wustl.wd1.myworkdayjobs.com
Postdoctoral Research Associate - Physics
Position Summary The GrandPre group in the Department of Physics at WashU in St. Louis invites applications for a theoretical/computational postdoctoral position, with an anticipated start date around...
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Sarah Rauscher @sarahrauscher.bsky.social · 08/04/2025
Looking forward to this workshop on Macromolecular Conformational Ensembles in June!
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CompBioPhys @compbiophys.bsky.social · 01/04/2025
💭 Would you like to contribute to projects in the field of "Theory and Methods for Non-equilibrium #Theory and Atomistic Simulations of Complex# Biomolecules"? Join our department as #PhD student or #Postdoc at @mpi-nat.bsky.social in 🇩🇪 🔗 Here are more details www.mpinat.mpg.de/4965656/10-2... #job
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Rommie Amaro @rommieamaro.bsky.social · 26/03/2025
✨ Check out @mackevinbraza.bsky.social 's new work on full length APOBEC3B, which shows how the NTD modulates active site opening in the CTD Collab w/ @adaozlemdemir.bsky.social & Aihara, Herzik, & Harris labs pubs.acs.org/doi/10.1021/...
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John Chodera @jchodera.bsky.social · 25/03/2025
This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.
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Nozomi Ando @nozomi-ando.bsky.social · 12/03/2025
Some happy news from @andolab.bsky.social !! 😀🥳 Ever wonder how protein motions regulate enzyme turnover? Check out this paper by Darren (Da) Xu, et al. that was published today: rdcu.be/edf2A
rdcu.be
Conformational landscapes of a class I ribonucleotide reductase complex during turnover reveal intrinsic dynamics and asymmetry
Nature Communications - Structural dynamics play an essential role in enzymatic catalysis. Here, the authors use cryo-EM to reveal the conformational landscapes of a class I ribonucleotide...
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Elisa Fadda @elisafadda.bsky.social · 03/03/2025
"The basic principles of selective permeation are well established through a long history of landmark structural and functional studies, providing an excellent basis for validating dynamical features observed using EFX." 🎉💥👏🏻🧪 www.sciencedirect.com/science/arti...
sciencedirect.com
Direct visualization of electric-field-stimulated ion conduction in a potassium channel
Understanding protein function would be facilitated by direct, real-time observation of chemical kinetics in the atomic structure. The selectivity fil…
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Sarah Rauscher @sarahrauscher.bsky.social · 28/02/2025
A recent paper, “PEG-mCherry interactions beyond classical macromolecular crowding,” by Liam Haas-Neill from our lab, Khalil Joron and Eitan Lerner @lernerlab.bsky.social is published in Protein Science. onlinelibrary.wiley.com/doi/full/10....
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Alán Aspuru-Guzik @aspuru.bsky.social · 13/02/2025
Come to #accelerate25 the premier conference on #aiformaterials #selfdrivinglabs #chemsky Please RT
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Sarah Rauscher @sarahrauscher.bsky.social · 13/02/2025
Our lab celebrated Ethan Lee's successful PhD defense last week. You can read his recent study on allostery in the main protease of SARS-CoV-2 here: pubs.acs.org/doi/abs/10.1... Stay tuned for more of his work on IDRs + allostery. Congratulations, Ethan!
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Sarah Rauscher @sarahrauscher.bsky.social · 12/02/2025
Looking forward to #BPS2025 & presenting our collaborative study with @lernerlab.bsky.social on the effects of PEG crowding on the fluorescent protein mCherry. Drop by our poster (Monday, board B4)!
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LernerLab @lernerlab.bsky.social · 11/02/2025
It is almost happening - #BPS2025 - and we are happy to attend and present our research. A thread. 1) I will give a talk on Saturday morning at the Biological Fluorescence subgroup, presenting the work spearheaded by the PhD student Khalil Joron, about
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Paul Robustelli @paulrobustelli.bsky.social · 31/01/2025
Proud to share: "Ensemble docking for intrinsically disordered proteins" from Dartmouth undergrad Anjali Dhar 24' and grad student Tommy Sisk. We present ensemble docking strategies for IDPs that, remarkably, seem to work! www.biorxiv.org/content/10.1... Code: github.com/paulrobustel...
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John Rubinstein @johnrubinstein.bsky.social · 24/01/2025
Come be my boss! We're looking for a new Program Head for the Molecular Medicine Program at the Hospital for Sick Children. Toronto, Canada (the deadline has been extended from Jan 31) Please Re-post. jobs.sciencecareers.org/job/667223/p...
jobs.sciencecareers.org
Program Head - Molecular Medicine, The Hospital for Sick Children Research Institute - Toronto (City), Ontario (CA) job with The Hospital for Sick Children (SickKids) Research Institute | 667223
Provide leadership and mentorship to members of the Molecular Medicine Program and influence the scientific direction of the Research Institute
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Martin Vögele @martinvoegele.bsky.social · 14/01/2025
Obituary for computational chemistry pioneer Martin Karplus in the New York Times (gift link). #CompChem #ChemSky 🧪 www.nytimes.com/2025/01/13/s...
nytimes.com
Martin Karplus, Chemist Who Made Early Computers a Tool, Dies at 94 (Gift Article)
Proving skeptics wrong, he shared a Nobel Prize in 2013 for using computers to better understand chemical reactions and biological processes.
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CompBioPhys @compbiophys.bsky.social · 10/01/2025
📢 Our new paper in #SciAdv on #Bayesian electron density determination from single-molecule #X-ray scattering is out! 🧐 High resolutions can be achieved from #XFEL exp at low S/N ratios using less than 50 #photons per image! 🔗https://www.science.org/doi/10.1126/sciadv.adp4425 @mpi-nat.bsky.social
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Sarah Rauscher @sarahrauscher.bsky.social · 10/01/2025
Here is a great opportunity for undergraduate students to learn more about research & entrepreneurship in our labs @uoftmississauga.bsky.social this summer --
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Sarah Rauscher @sarahrauscher.bsky.social · 07/01/2025
We are excited to share our recent simulation study by PhD student Ethan Lee describing the conformational states of the active site loops of the main protease (MPro) of SARS-CoV-2, featured on the cover of Biochemistry: pubs.acs.org/doi/10.1021/...
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IDPSeminars @idpseminars.bsky.social · 07/01/2025
We're back for 2025! This week we welcome Adam Klosin and Randal Halfmann for the first IDPSeminar of Season 17!
Poster for Adam Klosin and Randal Halfmann's IDPSeminars talks. Adam's (from the Nencki Institute of  Experimental Biology of the  Polish Academy of Sciences) talk is titled "Organization of stress response in the nuclei of developing C. elegans embryos", while Randal's (from the Stowers Insitute) talk is titled "Sequence-structure relationships of amyloid kinetics in cells".
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Martin Vögele @martinvoegele.bsky.social · 16/12/2024
José, Balázs, and Gerhard tested this idea and developed a "fast water" model that accelerates sampling by a factor of two at minimal cost in accuracy. This can save a lot of time and energy. pubs.acs.org/doi/full/10....
pubs.acs.org
Faster Sampling in Molecular Dynamics Simulations with TIP3P-F Water
The need for short time steps currently limits routine atomistic molecular dynamics (MD) simulations to the microsecond time scale. For long time steps, the numerical integration of the equations of m...
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Stephanie Wankowicz @stephanieaw.bsky.social · 16/12/2024
Are PDB models biased in terms of how well they explain the underlying experimental data and are modeled? www.biorxiv.org/content/10.1...
biorxiv.org
Modeling Bias Toward Binding Sites in PDB Structural Models
The protein data bank (PDB) is one of the richest databases in biology. The structural models deposited have provided insights into protein folds, relationships to evolution, energy functions of struc...
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Ariane Nunes Alves @anunesalves.bsky.social · 12/12/2024
Our review about modeling and simulation of crowding and condensation inside cells is finally out at JCIM! Take a look to see the cool things people have been doing to simulate more realistic, in vivo environments. #compchem pubs.acs.org/doi/10.1021/...
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Sarah Rauscher @sarahrauscher.bsky.social · 11/12/2024
In this work, we use all-atom MD simulations to elucidate why human and rhesus macaque TRIM5α differ in their ability to restrict HIV. See our manuscript by Liam Haas-Neill, Deniz Meneksedag-Erol & Ibraheem Andeejani --
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