#compbiophys

CompBioPhys

@compbiophys.bsky.social

4 months ago

👉Applications will be reviewed on a rolling basis until the #postodc or #phd #position is filled. 📩 Send us your message to explain why you are a great candidate to join the group "Computational Biomolecular Dynamics" of Bert de Groot @mpi-nat.bsky.social 🔗 www.mpinat.mpg.de/degroot #compbiophys

Manuel N. Melo at ITQB NOVA

@melolab.bsky.social

9 months ago

Shout out to @marmakow.bsky.social for getting our work on AMP-lipid interplay featured as JCIM's cover for the May 12 issue! 🎉
pubs.acs.org/doi/10.1021/...

And a big thanks to @tempo3dstudio.bsky.social for the great illustration 🖌️

#compchem #compbiophys #compbiol

CompBioPhys

@compbiophys.bsky.social

9 months ago

🎉Congratulations to all authors to their new K+ #channel force field #paper published in 👉 @pnas.org
@reinierdevries.bsky.social
@wojciechkopec.bsky.social @mpi-nat.bsky.social #FF #MD #compbiophys Read what's new here: www.pnas.org/doi/epub/10....

Manuel N. Melo at ITQB NOVA

@melolab.bsky.social

11 months ago

Lipid Shape as a Membrane Activity Modulator of a Fusogenic Antimicrobial Peptide An intriguing feature of many bacterial membranes is their prevalence of non-bilayer-forming lipids, such as the cone-shaped phosphatidylethanolamines and cardiolipins. Many membrane-active antimicrob...

Cool new AMP pore structures and a membrane activity dependent on lipid shape, in our new paper by @marmakow.bsky.social!
(Using the old-but-gold Martini 2 model from @cg-martini.bsky.social)
#compchem #compbiophys #compbiol 🖥️🧪

pubs.acs.org/doi/full/10....

G. Andrés Cisneros

@cisnerosres.bsky.social

1 year ago

Computational Studies on the Functional and Structural Impact of Pathogenic Mutations in Enzymes Enzymes are critical biological catalysts involved in maintaining the intricate balance of metabolic processes within living organisms. Mutations in enzymes can result in disruptions to their function...

Latest preprint from our group: Review led by Upeksha, Arkanil & Yazdan on computational investigations of pathogenic mutations in enzymes.
#chemsky #biophyssky #compchem #compbiophys
chemrxiv.org/engage/chemr...

MPI for Multidisciplinary Sciences

@mpi-nat.bsky.social

1 year ago

You can still apply for the #PhD or #postdoc position @CompBioPhys. Interested in theoretical and computational #biophysics? Check it out 👇!
https://www.mpinat.mpg.de/4588467/60-23?c=645962
#hiring #job #PhDposition #postdocposition #CompBioPhys

G. Andrés Cisneros

@cisnerosres.bsky.social

1 year ago

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity Horseradish peroxidase (HRP) is an enzyme that oxidizes pollutants from wastewater. A previous report indicated that peroxidases can have an enhancement in initial enzymatic activity in an aqueous sol...

Latest paper from our group: "Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity". Great job by Shubham Chatterjee and Jorge Nochebuena
#polarizable #QMMM #compchem #compbiophys
pubs.acs.org/doi/full/10....

G. Andrés Cisneros

@cisnerosres.bsky.social

1 year ago

Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become an essential tool in computational chemistry, particularly for analyzing compl

Just published, great work by Jorge Nochebuena on the seamless integration of GEM for QM/MM via LICHEM using Psi4 and TINKER-HP:
#compchem #compbiophys
pubs.aip.org/aip/jcp/arti...

G. Andrés Cisneros

@cisnerosres.bsky.social

2 years ago

Effects of the Y432S Cancer-Associated Variant on the Reaction Mechanism of Human DNA Polymerase κ Human polymerases are vital for genetic information management. Their function involves catalyzing the synthesis of DNA strands with unparalleled accuracy, which ensures the fidelity and stability of ...

Latest preprint from our group, on the investigation of the effect of the cancer-associated Y432S DNA Pol kappa variant.
Nice collaboration between Yazdan Maghsoud Emmett Leddin and Arkanil Roy
#compchem #compbiophys
chemrxiv.org/engage/chemr...