Computational drug discovery book

#moleculardynamics #qm #NMR #comchem #drugdiscovery #wiley #chemicalspace #QuantumComputing #CloudComputing

wiley-vch.de/en?option=com_…

One more tool from atomistica.online to make molecular modeling easier. Say hello to Online Packmol – build starting systems for MD simulations in a few clicks.
#molecular #abinitio #scienceandtechnology #computationalchemistry #molecular dynamics

📢 #Postdoc in multiscale molecular simulation of polymeric nanogels. For info or to apply send me a cover letter & CV! #Postdoc toral #computationalChemistry #molecularDynamics #simulations #postdoc jobs #postdoc #postdoc s #postdoc jobs #academicjobs #universityjobs
From Feb 2024

I design 19F-probe and apply #19FNMR techniques in bicelles to characterize #GPCR 's ligand peptide interaction with membrane mimetics. So far, I identify the interaction region, carry #MolecularDynamics simulations and #WesternBlot to check for functionality. #GlobalnmrTC2023

Last talk of the #MolecularDynamics module given by Anna-Karin Gustavsson. 3D SM tracking in mammalian cells will always be beautiful to me. Anna-Karin takes it to the next level with PSF shaping.
#MiFoBio2023

LAMMPS simulation of a (10 x 5 nm²) graphene at 300 K #LAMMPS #Graphene #MolecularDynamics #Simulation #b3d #sciviz

#moleculardynamics (MD), #CADD , #quantummechanics (QM), #artificialintelligence , #ChemicalSpace , Knowledge Bases, #Freeenergy , #AI , #insilico #ADMET , #Molecularglues , and Computing Technologies such as #cloudcomputing and #quantumcomputing in one book

Exciting news! The #BPS2023 Exhibition is now open! Head over to booth 532 to learn about #smFRET and how it can complement your #cryoEM , #crystallography , #moleculardynamics , #TIRF , and #alphafold research.

We'd love to hear about your work too! See you there!

New look and new exercises for the LAMMPS beginners tutorials : lammpstutorials.github.io/sphinx/build/h…
All scripts and solutions to the exercises are now openly available on Github: github.com/lammpstutorial… #simulation #moleculardynamics #lammps #tutorial #opensource #course

1/ 🚀 BIG NEWS in the world of biology & molecular simulations! The Molecular dynamics simulation (MDS) is about to get a major upgrade. But first, let's talk about what it is and why it matters. #MolecularDynamics #compchem #structuralbiology #protein 👇

From the tequila FRAP workshops of the first MiFoBios to MOCHA-FRAP of Fabien Erdel. Are you a liquid-liquid phase separated condensate? Half-FRAP yourself to know.
#MolecularDynamics #MiFoBio2023

We are happy to share a novel Gō-like model for   #MolecularDynamics simulations in the #Martini3 #CG force field! Our new model is called #OLIVES . check out our preprint on ChemRxiv: lnkd.in/e2H8cEep

Opportunity To Learn Molecular Dynamics Simulation - Exclusive Training

👉 Starts :10th May 2024
👉 Duration: 15 days
👉 Venue: Online via Zoom

💁‍♀️ Register Now - btnk.org/MDS-Training

#moleculardynamics #moleculardocking #bioinformatics #training

Hi LatinXChem, this is my work ‘Tetrahydroquinoline derivatives as promising inhibitors of quorum sensing in P. aeruginosa’, #LatinXChem23 #LXChemBio #Bio076 #QuoumSensing #MedicinalChemistry #Synthesis #LXChemBio #MolecularDynamics #BacterialResistance #Heterocycles
#Biofilm

#PleaseRetweet : We are looking for 2 PhD students to join our group to work on #MachineLearning , #clustering , #MolecularDynamics , and #drugdesign . Reach out for more details. Come join us! chem.ufl.edu/graduate/
UF Chemistry #compchem #cheminformatics

Registration is open! Do not miss this opportunity to learn state-of-the-art techniques in #moleculardynamics and molecular visualization with #NAMD and #VMD . Apply for free here: ks.uiuc.edu/Training/Works…

Hi LatinXChem, presenting our work with Nina Pastor 'Multiple conformations of helix A from Cre recombinase are context-dependent' at #LatinXChemBio #Bio029 #LatinXChem23
Biomaterials Science , RSC Chemical Biology, ChemBioChem. #MolecularDynamics #Proteins #Biophysics

The article introduce MembIT, a simple standalone tool that calculates several #membrane properties that are very useful to gauge system #equilibration and quality control in #moleculardynamics simulations.

Just gave a new look and some updates to the LAMMPS tutorials GCMC tutorial : lammpstutorials.github.io

This tutorial is meant for people wanting to perform constant pressure/chemical potential adsorption simulations. #lammps #moleculardynamics #simulations

Congrats to Cianna, who passed her 2nd-year exam with flying colors today! On the road from #ICU to #PhD , she's engineering antifreeze proteins with #MolecularDynamics and #MachineLearning . A true & inspiring #pirate !

Join #TeamCianna 👉 gofund.me/b04f2591!

#phdlife