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Piia BartosRunning 16 simulations in parallel is a very efficient way of making simulations. It sucks however, that they all crash if one of them crashes. <a href="https://mastodontti.fi/tags/simulation" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#simulation</a> <a href="https://mastodontti.fi/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#compchem</a> <a href="https://mastodontti.fi/tags/molecularDynamics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularDynamics</a> <a href="https://mastodontti.fi/tags/MolecularModeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MolecularModeling</a>

G. ClavierI am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:It's on. To my <a href="https://social.sciences.re/tags/ComputationalChemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#ComputationalChemistry</a> network, I am calling on you. 🙇 The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a <a href="https://social.sciences.re/tags/PhD" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#PhD</a> hashtag#candidate. The goal of the project is to understand key parameters in <a href="https://social.sciences.re/tags/semiconductor" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#semiconductor</a> defects stability and physics (both vacancies and color centers, see for example: <a href="https://doi.org/10.1016/j.nimb.2022.12.025" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://doi.org/10.1016/j.nimb.2022.12.025</a>) through the use of <a href="https://social.sciences.re/tags/DFT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#DFT</a> and <a href="https://social.sciences.re/tags/MolecularModeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MolecularModeling</a>. The end goals of the project is concerned with application for <a href="https://social.sciences.re/tags/QuantumComputing" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#QuantumComputing</a> through the making of stable <a href="https://social.sciences.re/tags/qubit" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#qubit</a>. Collaboration and communication with experimentalists will be part of the project.If you're interested in <a href="https://social.sciences.re/tags/MolecularDynamics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MolecularDynamics</a>, <a href="https://social.sciences.re/tags/MonteCarlo" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MonteCarlo</a> simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as <a href="https://social.sciences.re/tags/Lammps" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Lammps</a> and <a href="https://social.sciences.re/tags/QuantumEspresso" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#QuantumEspresso</a>. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in <a href="https://social.sciences.re/tags/physics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#physics</a>/ <a href="https://social.sciences.re/tags/MaterialsScience" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MaterialsScience</a> / <a href="https://social.sciences.re/tags/TheoreticalChemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#TheoreticalChemistry</a>. Any experience in programming using <a href="https://social.sciences.re/tags/Python" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Python</a>, <a href="https://social.sciences.re/tags/C" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#C</a> and the <a href="https://social.sciences.re/tags/Linux" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Linux</a> environment would be considered a plus.The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.Link to the offer (in french, you can ask for an english version): <a href="https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs</a>

Enthalpiste<a href="https://mastodon.xyz/tags/Compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Compchem</a> <a href="https://mastodon.xyz/tags/esr" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#esr</a> <a href="https://mastodon.xyz/tags/chimie" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#chimie</a> <a href="https://mastodon.xyz/tags/ThinFilm" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#ThinFilm</a> <a href="https://mastodon.xyz/tags/MolecularDynamic" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MolecularDynamic</a> <a href="https://mastodon.xyz/tags/MolecularModeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MolecularModeling</a> <a href="https://mastodon.xyz/tags/Science" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Science</a> <a href="https://mastodon.xyz/tags/Recherche" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Recherche</a>On me fait part d'une offre de poste d'enseignant-chercheur au Gremi d'Orléans pour modéliser les interactions <a href="https://mastodon.xyz/tags/plasma" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#plasma</a> surfaces pour les dépôts de couches minces. Plus d'infos ici: <a href="https://unicloud.unicaen.fr/index.php/s/HSpScY7td9Ce8Tm" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://unicloud.unicaen.fr/index.php/s/HSpScY7td9Ce8Tm</a>Contactez rodolphe.weber@univ-orleans.frLe repouet sympathique est apprécié.

Victoria Stuart 🇨🇦 🏳️‍⚧️Nanoscale Instruments for Visualizing Small Proteins <a href="https://www.youtube.com/watch?v=_gXiVOmaVSo&t=865s" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://www.youtube.com/watch?v=_gXiVOmaVSo&t=865s</a>Discussion: <a href="https://news.ycombinator.com/item?id=36596095" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://news.ycombinator.com/item?id=36596095</a> Website: <a href="http://worrydream.com/" rel="nofollow noopener noreferrer" translate="no" target="_blank">http://worrydream.com/</a> | <a href="http://worrydream.com/July2023" rel="nofollow noopener noreferrer" translate="no" target="_blank">http://worrydream.com/July2023</a><a href="https://posts.dynamic.land/@bret" class="u-url mention" rel="nofollow noopener noreferrer" target="_blank">@bret</a> Very cool! 😀Bret Victor: <a href="https://en.wikipedia.org/wiki/Bret_Victor" rel="nofollow noopener noreferrer" translate="no" target="_blank">https://en.wikipedia.org/wiki/Bret_Victor</a> Bret Victor is an interface designer, computer scientist, and electrical engineer known for his talks on the future of technology. As of 2021, he worked as a researcher at Dynamicland.<a href="https://mastodon.social/tags/MolecularModeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#MolecularModeling</a> <a href="https://mastodon.social/tags/BretVictor" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#BretVictor</a> <a href="https://mastodon.social/tags/Dynamicland" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Dynamicland</a> <a href="https://mastodon.social/tags/visualization" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#visualization</a> <a href="https://mastodon.social/tags/EmergingTechnologies" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#EmergingTechnologies</a>

Leonora Martinez-NPosting artwork from 2020 around here. Just protein eye candy, a portrait of the Human Sliding Clamp -Proliferating cell nuclear antigen or PCNA. The PDB is 5MLO. <a href="https://mstdn.social/tags/sciart" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#sciart</a> <a href="https://mstdn.social/tags/blender" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#blender</a> <a href="https://mstdn.social/tags/proteina" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#proteina</a> <a href="https://mstdn.social/tags/scientificillustration" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#scientificillustration</a> <a href="https://mstdn.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a>

Aurélien Grosdidier ✅Generating <a href="https://mastodon.social/tags/3D" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#3D</a> Molecular Structures Conditional on a <a href="https://mastodon.social/tags/Receptor" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Receptor</a> Binding Site with Deep Generative Models | <a href="https://mastodon.social/tags/structure" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#structure</a> <a href="https://mastodon.social/tags/generation" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#generation</a> <a href="https://mastodon.social/tags/drugdesign" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#drugdesign</a> <a href="https://mastodon.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a> <a href="https://mastodon.social/tags/modeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#modeling</a> <a href="https://mastodon.social/tags/deeplearning" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#deeplearning</a> <a href="https://arxiv.org/abs/2010.14442" rel="nofollow noopener noreferrer" target="_blank">https://arxiv.org/abs/2010.14442</a>

Aurélien Grosdidier ✅Virtual <a href="https://mastodon.social/tags/Screening" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Screening</a> in the <a href="https://mastodon.social/tags/Cloud" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Cloud</a>: How Big Is Big Enough? | <a href="https://mastodon.social/tags/drugdesign" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#drugdesign</a> <a href="https://mastodon.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a> <a href="https://mastodon.social/tags/VHTS" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#VHTS</a> <a href="https://pubs.acs.org/doi/10.1021/acs.jcim.9b00779" rel="nofollow noopener noreferrer" target="_blank">https://pubs.acs.org/doi/10.1021/acs.jcim.9b00779</a>

Aurélien Grosdidier ✅Grand Challenge: Screen billion possible molecular compounds that can block SARS-CoV-2 | <a href="https://mastodon.social/tags/covid19" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#covid19</a> <a href="https://mastodon.social/tags/drugdesign" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#drugdesign</a> <a href="https://mastodon.social/tags/jedi" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#jedi</a> <a href="https://mastodon.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a> <a href="https://mastodon.social/tags/SARSCoV2" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#SARSCoV2</a> <a href="https://mastodon.social/tags/VHTS" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#VHTS</a> <a href="https://www.covid19.jedi.group/" rel="nofollow noopener noreferrer" target="_blank">https://www.covid19.jedi.group/</a>

Aurélien Grosdidier ✅RASPD+: Fast Protein-Ligand <a href="https://mastodon.social/tags/Binding" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Binding</a> <a href="https://mastodon.social/tags/Free" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Free</a> <a href="https://mastodon.social/tags/Energy" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Energy</a> <a href="https://mastodon.social/tags/Prediction" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Prediction</a> Using Simplified Physicochemical Features | <a href="https://mastodon.social/tags/ligand" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#ligand</a> <a href="https://mastodon.social/tags/modeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#modeling</a> <a href="https://mastodon.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a> <a href="https://mastodon.social/tags/protein" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#protein</a> <a href="https://mastodon.social/tags/RASPD" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#RASPD</a> <a href="https://chemrxiv.org/articles/preprint/RASPD_Fast_Protein-Ligand_Binding_Free_Energy_Prediction_Using_Simplified_Physicochemical_Features/12636704/2" rel="nofollow noopener noreferrer" target="_blank">https://chemrxiv.org/articles/preprint/RASPD_Fast_Protein-Ligand_Binding_Free_Energy_Prediction_Using_Simplified_Physicochemical_Features/12636704/2</a>

Aurélien Grosdidier ✅Folding@Home Reaches Exascale: 1,500,000,000,000,000,000 Operations Per Second for COVID-19 | <a href="https://mastodon.social/tags/COVID19" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#COVID19</a> <a href="https://mastodon.social/tags/folding" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#folding</a> <a href="https://mastodon.social/tags/HPC" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#HPC</a> <a href="https://mastodon.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a> <a href="https://www.anandtech.com/show/15661/folding-at-home-reaches-exascale-1000000000000000000-operations-per-second-for-covid-19" rel="nofollow noopener noreferrer" target="_blank">https://www.anandtech.com/show/15661/folding-at-home-reaches-exascale-1000000000000000000-operations-per-second-for-covid-19</a>

Aurélien Grosdidier ✅<a href="https://mastodon.social/tags/Repurposing" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#Repurposing</a> Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface | <a href="https://mastodon.social/tags/COVID19" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#COVID19</a> <a href="https://mastodon.social/tags/drugdesign" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#drugdesign</a> <a href="https://mastodon.social/tags/molecularmodeling" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#molecularmodeling</a> <a href="https://chemrxiv.org/articles/Repurposing_Therapeutics_for_the_Wuhan_Coronavirus_nCov-2019_Supercomputer-Based_Docking_to_the_Viral_S_Protein_and_Human_ACE2_Interface/11871402/3" rel="nofollow noopener noreferrer" target="_blank">https://chemrxiv.org/articles/Repurposing_Therapeutics_for_the_Wuhan_Coronavirus_nCov-2019_Supercomputer-Based_Docking_to_the_Viral_S_Protein_and_Human_ACE2_Interface/11871402/3</a>

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