Our 4 Application cases are EXA4MIND's core.

1⃣ Scientific: Develop an innovative automated data mining system for improving #accuracy and #predictability of #MolecularSimulations

Applications in:
✅Molecular modelling
✅Drug design
✅Protein design
✅Structural bioinformatics

Atomistic view of diffusion in plant secondary cell wall at different equilibrium moisture levels. Collaborative research between MSU-DOE Plant Research Laboratory, NREL and USDA Forest Service. #molecularsimulations #biopolymers #ionpretreatment
pre-print ChemRxiv
: doi.org/10.26434/chemr…

Graphite from Coal. In this excellent article, the graphitization process of coal is studied using molecular simulations with a new technique known as STEAM.

doi:10.1088/1361-6528/ad1058
@ohioU
OhioU Physics&Astro
#coal , #carbon , #molecularsimulations

The University of Alabama's Department of Mechanical Engineering is offering fully funded PhD positions to study #BatteryMaterials & #MolecularSimulations . ➡️ More info below #PhD #Research #TheUniversityofAlabama #EchoesofInsight

Are you passionate about leveraging #AI to make an impact on water quality and public health? We have an exciting #PhD at the unique intersection of AI, #molecularsimulations , and #watertreatment technologies:

linkedin.com/jobs/view/3727…

Our Molecular Simulations workshop starts tomorrow. Join us as we explore the fascinating world of molecular simulations using GROMACS, VMD & NAMD.
Register now- bdglifesciences.com/workshop-onlin…
#bioinformatics #bdglifesciences #molecularsimulations #workshop #science #learning #education

🔬👨‍🔬 Join our 7-day Hands-on Certificate Training in Molecular Simulations & Dynamics using GROMACS, NAMD & VMD on Linux & Windows OS. Enhance your skills and take your research to the next level! Register now and secure your spot. #MolecularSimulations #GROMACS #NAMD #VMD

GPUs VS Quantum

1. #GPUAcceleration
2. #QuantumComputing
3. #MolecularSimulations
4. #ScientificComputing
5. #TechInnovation

zurl.co/R3cS

'Understanding the Impact of [NH_4]+ on Heterogeneous Ice Nucleation', now online 🍾(doi.org/10.1039/D3FD00…) as part of the upcoming 'Water at interfaces' Faraday Discussion. Inspired by Tom Whale experimental work, led by Katarina Blow. #Ice #MolecularSimulations #CompChem

Interesting! Read this paper on timeseries forecasting, anomaly classification for datasets spanning medicine, climate science, engineering (electricity load) -- perhaps next is #moleculardynamics #molecularsimulations #diffusionmodels ?
arxiv.org/pdf/2403.00131…

Are you interested in #quantum phase transitions, polymorphism in molecular #crystals & conformational dynamics in #biomolecules ? Then join our next Center for Advanced Systems Understanding at HZDR Distinguished Lecture w/ Barak Hirshberg 🎗️! #MolecularSimulations Tel Aviv University HZDR @[email protected] 👉 casus.science/events/casus-d…

Are you interested in protein-RNA complexes? We have an open #PhDposition on developing deep learning methods to understand the dynamic behaviour of these systems. Deadline: May 9, 2023. See: recrutement.inria.fr/public/classic…
#deeplearning #molecularsimulations #compchem

EuroCC_project Look Who it is? Our former colleague Pierre Beaujean presenting research using LUMI supercomputer on the LUMI BE User Day 🙌💪🤓 FWO
#hpc #molecularSimulations

Can #FreeEnergy Perturbation Simulations Coupled with Replica-Exchange #MolecularDynamics Study Ligands with Distributed Binding Sites? #FEP #MolecularSimulations
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol63 Issue15 #compchem

🌞 New Review Article🌞
Advances in #Computational Approaches for Estimating #PassivePermeability in #DrugDiscovery .
Includes #lipophilicity , #molecularsimulations and #machine learning studies.
For details👉 mdpi.com/2533834
by Timothy S. Carpenter Lawrence Livermore National Laboratory et al.

#research #molecularsimulations
Diffusion Analyses along Mean and Gaussian-Curved Membranes with CurD (Fábián, Matti Javanainen) - The Journal of Physical Chemistry Letters: pubs.acs.org/doi/10.1021/ac…
IOCB Prague Institute of Biotechnology (BI)

#MthK #potassium #ionchannel #ephys #electrophysiology #moleculardynamics #molecularsimulations

Sequence-Dependent Properties of the RNA Duplex #RNA #MolecularSimulations
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol63 Issue16 #compchem

Congratulations 🎉 to Trent Barnard, mathematician extraordinaire from the Warwick MathSys CDT CDT, who defended his PhD thesis earlier today 🥂 under the expert watch of Reinhard Maurer and Marian Paluch - legends! #CompChem #PhD #machinelearning #MolecularSimulations CaTCh@Warwick

This is the best time/place to embark on an exciting journey to probe lipid/protein interactions by MD simulations #underpressure in a wonderful environment with excellent and friendly researchers @jerome_henin/G. Stirnemann! #NMR #NMR chat #MolecularSimulations #MolecularDynamics