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/OpenMMD…
@openmm_toolkit
@VTalagayev
@YuChen_istry
@Habacef
@jchodera
@orbeckst
The latest version of OpenMMDL is ready to use! github.com/wolberlab/OpenMMD… 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/OpenMMD…
WolberLab retweeted
Check out the solution of the riddle: mdpi.com/1420-3049/28/2/718 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
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/OpenMMD…
WolberLab retweeted
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/1420-3049/27/3/919
Thank you all!
WolberLab retweeted
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 – at Berlin, Germany
ALT Myself presenting at the „Berlin Chemie in Praxis Symposium“ about digital PCR
WolberLab retweeted
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
