Sarah Rauscher
@sarahrauscher.bsky.social
Associate Professor, Computational biophysicist @UofT
http://rauscher-group.physics.utoronto.ca
http://rauscher-group.physics.utoronto.ca
Pinned
Sarah Rauscher
@sarahrauscher.bsky.social
· Feb 28
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....
onlinelibrary.wiley.com/doi/full/10....
Reposted by Sarah Rauscher
📢 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. 🧵👇
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. 🧵👇
October 18, 2025 at 6:59 PM
📢 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. 🧵👇
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. 🧵👇
Reposted by Sarah Rauscher
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...
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release
www.nature.com/articles/s41...
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.
www.nature.com
September 30, 2025 at 3:42 PM
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...
Distal mutations enhance catalysis in designed enzymes by facilitating substrate binding and product release
www.nature.com/articles/s41...
Reposted by Sarah Rauscher
New IDPSeminars season on deck 🤩
We hope you can join us to learn about some exciting science!
More info in the post below👇
We hope you can join us to learn about some exciting science!
More info in the post below👇
🚨🚨IDPSeminars is BACK 🚨🚨
Season 19 (!) gets underway next week with @rohitpappu68.bsky.social and Meredith Jackrel!
Date: Thur. Sept 4th
Time: 1 pm EST [USA] / 7 pm CET [Europe]
If you've previously signed up, you should be good to go, otherwise, please sign up at idpseminars.com
Season 19 (!) gets underway next week with @rohitpappu68.bsky.social and Meredith Jackrel!
Date: Thur. Sept 4th
Time: 1 pm EST [USA] / 7 pm CET [Europe]
If you've previously signed up, you should be good to go, otherwise, please sign up at idpseminars.com
August 27, 2025 at 2:23 PM
New IDPSeminars season on deck 🤩
We hope you can join us to learn about some exciting science!
More info in the post below👇
We hope you can join us to learn about some exciting science!
More info in the post below👇
Reposted by Sarah Rauscher
📢 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
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
August 25, 2025 at 4:38 AM
📢 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
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
Reposted by Sarah Rauscher
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.
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.
What’s the next PDB? Maybe it’s …the PDB.
We just launched @diffuseproject.bsky.social a structural biology initiative exploring protein motion & rethinking how we generate and use experimental data. Quick 🧵👇
www.diffuse.science
We just launched @diffuseproject.bsky.social a structural biology initiative exploring protein motion & rethinking how we generate and use experimental data. Quick 🧵👇
www.diffuse.science
The Diffuse Project
The Diffuse Project
www.diffuse.science
August 12, 2025 at 5:20 PM
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.
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.
Reposted by Sarah Rauscher
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 of “Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction”
Authored by Karson Chrispens and 2 other authors
prereview.org
June 20, 2025 at 5:57 PM
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).
Reposted by Sarah Rauscher
May 20, 2025 at 6:23 PM
Reposted by Sarah Rauscher
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...
open.spotify.com/show/10PHVou...
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...
creators.spotify.com
April 15, 2025 at 3:24 PM
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...
open.spotify.com/show/10PHVou...
Reposted by Sarah Rauscher
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...
www.nature.com/articles/s41...
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...
www.nature.com
April 25, 2025 at 3:35 PM
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...
www.nature.com/articles/s41...
Reposted by Sarah Rauscher
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
"The Magic Lab: @aspuru.bsky.social and his multinational team of mad scientists are combining chemistry, robotics and AI to fight climate change, streamline organ transplants and supercharge the scientific method." Via Luc Rinaldi for @torontolifemag.bsky.social. torontolife.com/deep-dives/t...
The Magic Lab: How chemist and computer scientist Alán Aspuru-Guzik brought self-driving laboratories from Harvard to Toronto - Toronto Life
Alán Aspuru-Guzik and his multinational team of mad scientists are combining chemistry, robotics and AI to fight climate change, streamline organ transplants...
torontolife.com
April 23, 2025 at 9:25 PM
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
Reposted by Sarah Rauscher
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....
The job ad is here: wustl.wd1.myworkdayjobs.com/en-US/Extern....
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...
wustl.wd1.myworkdayjobs.com
April 16, 2025 at 8:59 PM
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....
The job ad is here: wustl.wd1.myworkdayjobs.com/en-US/Extern....
Looking forward to this workshop on Macromolecular Conformational Ensembles in June!
Join us for the 2nd Macromolecular Conformational Ensembles Conference on June 9th/10th at UCSF. The most compelling questions in structural biology cannot be effectively addressed using only a single structure. conformationalensembles.github.io @fraserlab.bsky.social
Conformational Ensemble
conformationalensembles.github.io
April 8, 2025 at 2:29 PM
Looking forward to this workshop on Macromolecular Conformational Ensembles in June!
Reposted by Sarah Rauscher
💭 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
April 1, 2025 at 1:11 PM
💭 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
Reposted by Sarah Rauscher
✨ 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/...
Collab w/ @adaozlemdemir.bsky.social & Aihara, Herzik, & Harris labs
pubs.acs.org/doi/10.1021/...
March 26, 2025 at 3:21 PM
✨ 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/...
Collab w/ @adaozlemdemir.bsky.social & Aihara, Herzik, & Harris labs
pubs.acs.org/doi/10.1021/...
Reposted by Sarah Rauscher
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.
📢Important announcement! Today, the @asapdiscovery.bsky.social consortium disclosed the structure of our preclinical candidate, ASAP-0017445, a promising broad-spectrum antiviral with potent activity against SARS-CoV2 and other viruses belonging to the same family. (1/10)
March 25, 2025 at 7:47 PM
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.
Reposted by Sarah Rauscher
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
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
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...
rdcu.be
March 12, 2025 at 10:15 PM
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
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
Reposted by Sarah Rauscher
"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...
www.sciencedirect.com/science/arti...
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…
www.sciencedirect.com
March 3, 2025 at 7:34 AM
"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...
www.sciencedirect.com/science/arti...
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....
onlinelibrary.wiley.com/doi/full/10....
February 28, 2025 at 6:30 PM
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....
onlinelibrary.wiley.com/doi/full/10....
Reposted by Sarah Rauscher
Registration for the 2025 Accelerate conference in Toronto (Aug 11–14) opens soon! Be the first to know: zr2z766pxls.typeform.com/accelerate25
February 13, 2025 at 9:47 PM
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!
Stay tuned for more of his work on IDRs + allostery. Congratulations, Ethan!
February 13, 2025 at 10:44 PM
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!
Stay tuned for more of his work on IDRs + allostery. Congratulations, Ethan!
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)!
3) This is a collaborative project with the @meshorer.bsky.social lab, and the @sarahrauscher.bsky.social lab.
Talking about @sarahrauscher.bsky.social, they have presented an elaborate MD-based model of the effects of PEG on the FP mCherry, a work we took part in (see doi.org/10.1101/2024...).
Talking about @sarahrauscher.bsky.social, they have presented an elaborate MD-based model of the effects of PEG on the FP mCherry, a work we took part in (see doi.org/10.1101/2024...).
PEG-mCherry interactions beyond classical macromolecular crowding
The dense cellular environment influences bio-macromolecular structure, dynamics, interactions and function. Despite advancements in understanding protein-crowder interactions, predicting their precis...
doi.org
February 12, 2025 at 10:43 PM
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)!
Reposted by Sarah Rauscher
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
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
February 11, 2025 at 7:39 PM
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
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
Reposted by Sarah Rauscher
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...
"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...
January 31, 2025 at 7:59 PM
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...
"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...
Reposted by Sarah Rauscher
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...
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...
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
jobs.sciencecareers.org
January 24, 2025 at 11:02 PM
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...
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...
Reposted by Sarah Rauscher
Obituary for computational chemistry pioneer Martin Karplus in the New York Times (gift link).
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
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.
www.nytimes.com
January 14, 2025 at 2:57 AM
Obituary for computational chemistry pioneer Martin Karplus in the New York Times (gift link).
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...
#CompChem #ChemSky 🧪
www.nytimes.com/2025/01/13/s...