Mohamed Shehata
@shehata92.bsky.social
Post-doctoral research scholar at @RommieAmaro's lab @UCSanDiego
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Computational chemist & biophysicist.
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https://sites.google.com/view/moshehata/home
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Computational chemist & biophysicist.
. .
https://sites.google.com/view/moshehata/home
Reposted by Mohamed Shehata
LOOK AT THIS PHENOMENAL WORK BY Mo and Lorenzo!! <3 great work to them!!
✨✨ It's #glycotime for #HIV Env ✨✨
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
April 1, 2025 at 5:36 AM
LOOK AT THIS PHENOMENAL WORK BY Mo and Lorenzo!! <3 great work to them!!
Reposted by Mohamed Shehata
🧐 Are you a computational physicist and expert in probability theory? 👉 Contribute to our project "Theory and Algorithms for Structure Determination from Single Molecule X-Ray Scattering Images" as PhD student or Postdoc! 🔗 Check our job advert for more details www.mpinat.mpg.de/4988122/09-2...
April 1, 2025 at 1:01 PM
🧐 Are you a computational physicist and expert in probability theory? 👉 Contribute to our project "Theory and Algorithms for Structure Determination from Single Molecule X-Ray Scattering Images" as PhD student or Postdoc! 🔗 Check our job advert for more details www.mpinat.mpg.de/4988122/09-2...
Reposted by Mohamed Shehata
Another epic #glycotime accomplishment from @rommieamaro.bsky.social and coworkers @UCSD
✨✨ It's #glycotime for #HIV Env ✨✨
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
March 29, 2025 at 1:10 AM
Another epic #glycotime accomplishment from @rommieamaro.bsky.social and coworkers @UCSD
Reposted by Mohamed Shehata
✨✨ It's #glycotime for #HIV Env ✨✨
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
March 28, 2025 at 4:23 AM
✨✨ It's #glycotime for #HIV Env ✨✨
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
N-linked glycans modulate flexibility & MPER epitope exposure #glycotime
Huge effort by @shehata92.bsky.social @lcasalino88.bsky.social with cryoET of Env in VLPs by @thevillalab.bsky.social & team 💪
Would love feedback!
www.biorxiv.org/content/10.1...
For all the CGenFF fans out there, we've undertaken a significant expansion of the training set and extended the coverage to 4-membered rings.
pubs.acs.org/doi/10.1021/...
Access CGenFF at cgenff.com
pubs.acs.org/doi/10.1021/...
Access CGenFF at cgenff.com
Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set
Small molecule empirical force fields (FFs), including the CHARMM General Force Field (CGenFF), are designed to have wide coverage of organic molecules and to rapidly assign parameters to molecules no...
pubs.acs.org
March 4, 2025 at 11:11 PM
Reposted by Mohamed Shehata
Mature #HIV-1 contains >2000 copies of “spacer peptide 2”, but we didn’t know why. We now see that SP2 binds the matrix protein and triggers the change into its mature arrangement. Summary video from @margotriggi.bsky.social
February 28, 2025 at 2:04 PM
Mature #HIV-1 contains >2000 copies of “spacer peptide 2”, but we didn’t know why. We now see that SP2 binds the matrix protein and triggers the change into its mature arrangement. Summary video from @margotriggi.bsky.social
The letter count here is frustrating but this some my after dinner espresso thoughts today!
February 23, 2025 at 2:48 AM
The letter count here is frustrating but this some my after dinner espresso thoughts today!
Roses are red , roses are blue , depending on their velocity relative to you.
Happy Valentine's Day
Happy Valentine's Day
February 15, 2025 at 9:20 PM
Roses are red , roses are blue , depending on their velocity relative to you.
Happy Valentine's Day
Happy Valentine's Day
“Injustice anywhere is a threat to justice everywhere”
-Martin Luther King
-Martin Luther King
February 12, 2025 at 9:53 PM
“Injustice anywhere is a threat to justice everywhere”
-Martin Luther King
-Martin Luther King
Reposted by Mohamed Shehata
Reposted by Mohamed Shehata
Attorneys general argue that the NIH’s new policy violates the Administrative Procedure Act
& ignores congressional powers by retroactively modifying existing contracts that set IDC rate between the federal government & research institutions
www.statnews.com/2025/02/10/n...
& ignores congressional powers by retroactively modifying existing contracts that set IDC rate between the federal government & research institutions
www.statnews.com/2025/02/10/n...
February 10, 2025 at 5:33 PM
Attorneys general argue that the NIH’s new policy violates the Administrative Procedure Act
& ignores congressional powers by retroactively modifying existing contracts that set IDC rate between the federal government & research institutions
www.statnews.com/2025/02/10/n...
& ignores congressional powers by retroactively modifying existing contracts that set IDC rate between the federal government & research institutions
www.statnews.com/2025/02/10/n...
Reposted by Mohamed Shehata
New paper from our lab @naturecomms.bsky.social!
We reveal the dynamics and mechanism of target DNA traversal in #CRISPR Cas12a, a conundrum in the field!
nature.com/articles/s41...
#compchem
We thank the amazing #HPC resources of PSC #Anton2 and SDSC
We reveal the dynamics and mechanism of target DNA traversal in #CRISPR Cas12a, a conundrum in the field!
nature.com/articles/s41...
#compchem
We thank the amazing #HPC resources of PSC #Anton2 and SDSC
February 8, 2025 at 6:22 PM
New paper from our lab @naturecomms.bsky.social!
We reveal the dynamics and mechanism of target DNA traversal in #CRISPR Cas12a, a conundrum in the field!
nature.com/articles/s41...
#compchem
We thank the amazing #HPC resources of PSC #Anton2 and SDSC
We reveal the dynamics and mechanism of target DNA traversal in #CRISPR Cas12a, a conundrum in the field!
nature.com/articles/s41...
#compchem
We thank the amazing #HPC resources of PSC #Anton2 and SDSC
Today marks 3 years of postdoc—‘Somewhere, something incredible is waiting to be known.’ Here’s to more discoveries, coffee, and data crunching... mostly the coffee.😀 🚀☕💻 #PostdocLife
#compchem
#compchem
February 2, 2025 at 7:28 PM
Today marks 3 years of postdoc—‘Somewhere, something incredible is waiting to be known.’ Here’s to more discoveries, coffee, and data crunching... mostly the coffee.😀 🚀☕💻 #PostdocLife
#compchem
#compchem
🔜 Join us tomorrow at 15:00 CET (UTC+1) to hear about "Accounting for protein and ligand flexibility in molecular docking and virtual screening of challenging targets"
Registration is still open: bit.ly/40q3gKG
#webinar #moleculardocking #virtualscreening #compchem
Registration is still open: bit.ly/40q3gKG
#webinar #moleculardocking #virtualscreening #compchem
Webinar: Accounting for protein and ligand flexibility in molecular docking and virtual screening of challenging targets (2025-1-28)
Visit the post for more.
bit.ly
January 27, 2025 at 10:32 PM
Reposted by Mohamed Shehata
Awesome mixed resolution simulation supporting amazing structural work 😍
Congrats to @becklab.bsky.social and @hummerlab.bsky.social !
www.cell.com/cell/fulltex...
Congrats to @becklab.bsky.social and @hummerlab.bsky.social !
www.cell.com/cell/fulltex...
January 17, 2025 at 5:57 PM
Awesome mixed resolution simulation supporting amazing structural work 😍
Congrats to @becklab.bsky.social and @hummerlab.bsky.social !
www.cell.com/cell/fulltex...
Congrats to @becklab.bsky.social and @hummerlab.bsky.social !
www.cell.com/cell/fulltex...
How do proteins mis-fold?
Paper led by Jacob Aunstrup from Alex Büll’s lab with MD simulations by Abigail Barclay, and key contributions from several others. We combined measurements of Φ-values with MD simulations to study the transition state for amyloid fibril growth
doi.org/10.1038/s415...
Paper led by Jacob Aunstrup from Alex Büll’s lab with MD simulations by Abigail Barclay, and key contributions from several others. We combined measurements of Φ-values with MD simulations to study the transition state for amyloid fibril growth
doi.org/10.1038/s415...
January 17, 2025 at 5:23 PM
January 15, 2025 at 6:27 PM
The concept of entropy never fails to amaze me.
January 10, 2025 at 5:13 PM
The concept of entropy never fails to amaze me.
Reposted by Mohamed Shehata
Cryptic pockets are hidden binding sites in proteins that are not visible in their standard ("apo") structure and only stable in the presence of the right ligand.
Here, Bemelmans et al. review how scientists use computer algorithms to detect them.
www.sciencedirect.com/science/arti...
🧪 #CompChem
Here, Bemelmans et al. review how scientists use computer algorithms to detect them.
www.sciencedirect.com/science/arti...
🧪 #CompChem
Computational advances in discovering cryptic pockets for drug discovery
A number of promising therapeutic target proteins have been considered “undruggable” due to the lack of well-defined ligandable pockets. Substantial r…
www.sciencedirect.com
January 8, 2025 at 1:00 PM
Cryptic pockets are hidden binding sites in proteins that are not visible in their standard ("apo") structure and only stable in the presence of the right ligand.
Here, Bemelmans et al. review how scientists use computer algorithms to detect them.
www.sciencedirect.com/science/arti...
🧪 #CompChem
Here, Bemelmans et al. review how scientists use computer algorithms to detect them.
www.sciencedirect.com/science/arti...
🧪 #CompChem
Reposted by Mohamed Shehata
I'm happy and humbled to take on a new role with @rcsbpdb.bsky.social. I'll be continuing David Goodsell's work on the Molecule of the Month, starting with my first article on Assembly Line Polyketide Synthases! Check it out (animation included!)
pdb101.rcsb.org/motm/301
pdb101.rcsb.org/motm/301
PDB101: Molecule of the Month: Assembly Line Polyketide Synthases
Large multienzyme complexes that synthesize diverse small molecules in a stepwise manner.
pdb101.rcsb.org
January 7, 2025 at 6:32 PM
I'm happy and humbled to take on a new role with @rcsbpdb.bsky.social. I'll be continuing David Goodsell's work on the Molecule of the Month, starting with my first article on Assembly Line Polyketide Synthases! Check it out (animation included!)
pdb101.rcsb.org/motm/301
pdb101.rcsb.org/motm/301
Happy New Year! 2024 brought moments of growth, gratitude, and connection—reuniting with my family and navigating every peak and valley. Thankful to God, mentors, and the privilege of studying life atom by atom. Here’s to 2025: embracing challenges, breaking limits, and chasing the extraordinary. 🚀💥
January 1, 2025 at 2:45 AM
Happy New Year! 2024 brought moments of growth, gratitude, and connection—reuniting with my family and navigating every peak and valley. Thankful to God, mentors, and the privilege of studying life atom by atom. Here’s to 2025: embracing challenges, breaking limits, and chasing the extraordinary. 🚀💥
It matters who does science
Scientists should embrace their humanity rather than pretending that they are a bunch of automatons who instantly reach perfectly objective conclusions.
www.science.org/content/blog...
Scientists should embrace their humanity rather than pretending that they are a bunch of automatons who instantly reach perfectly objective conclusions.
www.science.org/content/blog...
It matters who does science
www.science.org
December 15, 2024 at 6:18 PM
It matters who does science
Scientists should embrace their humanity rather than pretending that they are a bunch of automatons who instantly reach perfectly objective conclusions.
www.science.org/content/blog...
Scientists should embrace their humanity rather than pretending that they are a bunch of automatons who instantly reach perfectly objective conclusions.
www.science.org/content/blog...
Reposted by Mohamed Shehata
The inside of a cell is incredibly crowded! With advancing computing power and smart algorithms, this complex world is becoming more accessible through simulations.
This review summarizes the current state of modeling macromolecular crowding:
pubs.acs.org/doi/10.1021/...
#CompChem
This review summarizes the current state of modeling macromolecular crowding:
pubs.acs.org/doi/10.1021/...
#CompChem
Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells
Macromolecular crowding in the cellular cytoplasm can potentially impact diffusion rates of proteins, their intrinsic structural stability, binding of proteins to their corresponding partners as well ...
pubs.acs.org
December 13, 2024 at 4:47 PM
The inside of a cell is incredibly crowded! With advancing computing power and smart algorithms, this complex world is becoming more accessible through simulations.
This review summarizes the current state of modeling macromolecular crowding:
pubs.acs.org/doi/10.1021/...
#CompChem
This review summarizes the current state of modeling macromolecular crowding:
pubs.acs.org/doi/10.1021/...
#CompChem