WolberLab

We are excited to share the update that our project OpenMMDL has been accepted as MDAKit, now available at MDAnalysis mdanalysis.org and via conda forge github.com/wolberlab/Open… @openmm_toolkit @VTalagayev @YuChen_istry @Habacef @jchodera @orbeckst

and obviously thank you to @jchodera !

The latest version of OpenMMDL is ready to use! github.com/wolberlab/Open… An open-source, easy-to-use MD platform for preparing + simulating protein-ligand complexes in @openmm, with interaction analysis. Manuscript incoming! @openmm_toolkit @VTalagayev @YuChen_istry @Habacef

Exciting updates to our OpenMMDL workflow! We have added A) an Amber path for OpenMMDL-setup and B) protein-ligand interaction and binding mode analysis @VTalagayev @YuChen_istry @openmm_toolkit github.com/wolberlab/Open…

Check out the solution of the riddle: mdpi.com/1420-3049/28/2… The study evaluates massive experimental data and conflicting hypotheses to shed light on the often addressed but unknown binding mode of Salvinorin A at the kappa opioid receptor #ERNEST #GPCR #drugdesign @WolberLab

@openmm_toolkit thank you!!

We're happy to announce Valerij and Yu's work on our new easy-access OpenMM workflow - allowing MD simulations of ligand-protein complexes + subsequent analysis :) @VTalagayev @YuChen_istry github.com/wolberlab/Open…

Our paper about the mechanistic characterization of the pharmacological profile of HS-731, a peripherally acting opioid analgesic, at the µ-, δ-, κ-opioid and nociceptin receptors is now published. You can find the free access paper at mdpi.com/1420-3049/27/3… Thank you all!

Yesterday it was my great pleasure to speak about digital PCR and BLI for #cancer research at the BCPS Symposium taking place @fubcp The BCPS is a conference for students (bachelor to PhD level) organized by students from the young chemists forum Berlin @jcf_berlin

I’m thrilled to share our review on the power of 3D pharmacophores in GPCR research (coincidentally also my first first-author publication) :) @gerhardwolber @KristinaPuls @TN_Nguyen92 mdpi.com/1900692