Maurice Karrenbrock

PhD student at the University of Geneva @unige_en

Computational chemistry and Computer aided drug discovery CADD

Youtube channel: the computational chemist

[Maurice Karrenbrock @M_Karrenbrock]

On Friday I defended my PhD in computational drug discovery at @sciences_UNIGE

It is based on these two publications:
https://t.co/G9DHvaZT3F
https://t.co/Mjo6CLKTJH

I want to thank my PI @gervasiolab and the members of the jury Bert de Groot and Jean-Luc Wolfender

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

Yesterday I gave a talk at EuroQSAR 2024 titled "Accurate estimation of binding free energies on challenging protein-ligand complexes" based on these two publications:

https://t.co/fZgwv9UboR

https://t.co/2Cm0M7OJ8l

#EuroQSAR #EuroQSAR24 #compchem

[Alberto Borsatto @albertobors]

Looking for an accurate and transferable strategy to calculate protein-ligand absolute binding free energies?

Check out our latest paper now published in @JPhysChem with @M_Karrenbrock @ValerioRizzi33 @D_Lukauskis Simone Aureli @gervasiolab

https://t.co/jn66zS2I4m

1/🧵

[Maurice Karrenbrock @M_Karrenbrock]

I had a talk at the "EFMC-ISMC" conference in Rome with title "Accurate estimation of binding free energies on challenging protein-ligand complexes" about these two publications
https://t.co/G9DHvaZT3F
https://t.co/Mjo6CLKTJH

#CompChem

[Maurice Karrenbrock @M_Karrenbrock]

New paper out!
Absolute Binding Free Energies with OneOPES

https://t.co/G9DHvaZT3F

#CompChem

[Maurice Karrenbrock @M_Karrenbrock]

New preprint! 🎉

Absolute Binding Free Energies with OneOPES

OneOPES accurately predicts protein-ligand binding free energies.
Tested on BRD4 & Hsp90 with 17 ligands.

https://t.co/n2guw2P3Hl

#DrugDiscovery #OneOPES #Research #compchem

[Maurice Karrenbrock @M_Karrenbrock]

I presented a poster during the BMCS Conformational Design conference.
I thank the organizers for the opportunity to share my work, and all the other participants and presenters for the new insights.

Paper:
https://t.co/Mjo6CLKTJH

#ConformationalDesign24 #CompChem #CADD

[Maurice Karrenbrock @M_Karrenbrock]

My first first-author paper is out!

"Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations"

https://t.co/Mjo6CLKTJH

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

Just released our latest preprint on ChemRxiv!

Title: "Tackling Sub-Optimal Poses in Non-Equilibrium Alchemical Calculations"

We've developed an exciting method to reliably estimate binding free energies, even from sub-optimal binding poses.

https://t.co/MseFzQOoq2

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

I had the honor to participate as a speaker at the last CECAM Mixed-Gen event, my talk starts at 1:34:30

[CECAM @cecamEvents]

You can now (re)watch the last instalment of the CECAM #MixedGen series on "Data science in biophysics for applications to drug discovery" here: https://t.co/kL1yLEMDhP
Previous #MixedGen sessions' recordings are also available on the CECAM YouTube channel!

[CECAM @cecamEvents]

You can now (re)watch the last instalment of the CECAM #MixedGen series on "Data science in biophysics for applications to drug discovery" here: https://t.co/kL1yLEMDhP
Previous #MixedGen sessions' recordings are also available on the CECAM YouTube channel!

[CECAM @cecamEvents]

Maurice Karrenbrock (@unige_en) & Francesco Di Palma (@IITalk) will present their work on "Data science in biophysics for applications to drug discovery" at the next #MixedGen instalment this Thursday at 15:00 CET!
Full program & Zoom link: https://t.co/4T1zVPqaSH

[Maurice Karrenbrock @M_Karrenbrock]

I am thrilled to announce the release of my latest preprint on ChemRxiv titled "A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints".
I welcome any feedback you may have.
https://t.co/KnYMelH7R0
#compchem

[Maurice Karrenbrock @M_Karrenbrock]

https://t.co/79wX7VZJpO

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

https://t.co/M9CuFFUNx9

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

Hi there! Now you can also follow my YT channel on LBRY/Odysee
lbry://@TheComputationalChemist#9

https://t.co/PBogmDunL2

#compchem #LBRY #odysee

[Maurice Karrenbrock @M_Karrenbrock]

https://t.co/93VxdaBBMj

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

https://t.co/kc8YsH9s9Z

#compchem

[Maurice Karrenbrock @M_Karrenbrock]

https://t.co/f1d96sPwlE

#compchem