Evan Spotte-Smith (they/them)<p>Interested in learning more about our recently published OMol25 dataset and the advances that it's bringing to atomistic machine learning? Check out this talk that my boy <a class="mention" href="https://bsky.app/profile/samblau.bsky.social" rel="nofollow noopener" target="_blank">@samblau.bsky.social</a> gave as part of the "Modeling Talk Series".
<a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23CompChem" target="_blank">#CompChem</a> ⚗️ 🧪 <a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23SciML" target="_blank">#SciML</a><br><br><a href="https://sites.google.com/modelingtalks.org/entry/the-open-molecules-2025-omol25-dataset-evaluations-and-models" rel="nofollow noopener" target="_blank">Modeling Talk Series - The Ope...</a></p>
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Bose-Einstein-Kondensat<p><a href="https://mstdn.social/tags/MolPrint3D" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>MolPrint3D</span></a>: A <a href="https://mstdn.social/tags/Blender" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Blender</span></a> add-on for enhanced <a href="https://mstdn.social/tags/3Dprinting" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>3Dprinting</span></a> of ball-and-stick <a href="https://mstdn.social/tags/molecular" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>molecular</span></a> models:<br><a href="https://doi.org/10.1021/acs.jchemed.7b00549" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.1021/acs.jchemed.7b</span><span class="invisible">00549</span></a><br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/visualization" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>visualization</span></a> <a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/EDU" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>EDU</span></a> <a href="https://mstdn.social/tags/school" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>school</span></a> <a href="https://mstdn.social/tags/Schule" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Schule</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>education</span></a></p>
Maciej Spiegel<p>Pre-proof out! 🌟<br>Soranjidiol emerges as a promising heavy-atom-free photosensitizer: <a href="https://doi.org/10.1016/j.jphotobiol.2025.113203" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.1016/j.jphotobiol.2</span><span class="invisible">025.113203</span></a></p><p>⚡ Ultrafast ESIPT → long-lived triplet states<br>🔦 2-photon absorption → deep tissue action</p><p><a href="https://mastodon.social/tags/PDT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>PDT</span></a> <a href="https://mastodon.social/tags/Photochemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Photochemistry</span></a> <a href="https://mastodon.social/tags/Photosensitizer" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Photosensitizer</span></a> <a href="https://mastodon.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mastodon.social/tags/TDDFT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>TDDFT</span></a> <a href="https://mastodon.social/tags/Pharmacy" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Pharmacy</span></a> <a href="https://mastodon.social/tags/OpenScience" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>OpenScience</span></a> <a href="https://mastodon.social/tags/Science" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Science</span></a></p>
Evan Spotte-Smith (they/them)<p>I have some bittersweet news: I won't be starting my faculty career in the Chemical Engineering Department at Carnegie Mellon University. Come Sept., I will be joining the School of Chemistry at <a class="mention" href="https://bsky.app/profile/ucddublin.bsky.social" rel="nofollow noopener" target="_blank">@ucddublin.bsky.social</a> as an Ad Astra Fellow and Asst. Prof. of "digital chemistry".
<a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23ChemSky" target="_blank">#ChemSky</a> <a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23CompChem" target="_blank">#CompChem</a></p>
Nicolas <p>I'm trying to find a book on computational chemistry and dft, that had practical exercises in each chapter, meant to make small programs. But I can't remember the name. Anyone knows which book it could be? It's from around 2000-2010 I believe. Thanks!
<a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23academicchatter" target="_blank">#academicchatter</a> <a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23compchem" target="_blank">#compchem</a> <a class="hashtag" rel="nofollow noopener" href="https://bsky.app/search?q=%23chemsky" target="_blank">#chemsky</a></p>
ma𝕏pool<p>UMA: A Family of Universal Models for Atoms<br><a href="https://ai.meta.com/research/publications/uma-a-family-of-universal-models-for-atoms/" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">ai.meta.com/research/publicati</span><span class="invisible">ons/uma-a-family-of-universal-models-for-atoms/</span></a></p><p>family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and<br>generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest<br>training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials,<br>and catalysts.</p><p><a href="https://mathstodon.xyz/tags/ml" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>ml</span></a> <a href="https://mathstodon.xyz/tags/deepLearning" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>deepLearning</span></a> <a href="https://mathstodon.xyz/tags/compChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>compChem</span></a> <a href="https://mathstodon.xyz/tags/computational" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>computational</span></a> <a href="https://mathstodon.xyz/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mathstodon.xyz/tags/AImodels" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AImodels</span></a></p>
FACCTs<p>“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta</p><p><a href="https://mastodon.social/tags/ORCAqc" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>ORCAqc</span></a> <a href="https://mastodon.social/tags/ORCA6" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>ORCA6</span></a> <a href="https://mastodon.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mastodon.social/tags/QuantumChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>QuantumChem</span></a> <a href="https://mastodon.social/tags/ML" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>ML</span></a> <a href="https://mastodon.social/tags/Meta" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Meta</span></a></p><p>Meta Blog post: <a href="https://ai.meta.com/blog/meta-fair-science-new-open-source-releases/" rel="nofollow noopener" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">ai.meta.com/blog/meta-fair-sci</span><span class="invisible">ence-new-open-source-releases/</span></a></p>
Evan Spotte-Smith (they/them)<p>It's finally done (enough for a preprint)! Today, in collaboration with so many folks at Meta (shout-out Daniel Levine and Muhammed Shuaibi, who put in superhuman levels of work), Berkeley, Stanford, NYU, and more, I'm proud to announce the Open Molecules 2025 (OMol25) dataset!
<a class="hashtag" href="https://bsky.app/search?q=%23CompChem" rel="nofollow noopener" target="_blank">#CompChem</a> <a class="hashtag" href="https://bsky.app/search?q=%23ML" rel="nofollow noopener" target="_blank">#ML</a> 🧪 ⚗️<br><br><a href="https://arxiv.org/abs/2505.08762" rel="nofollow noopener" target="_blank">The Open Molecules 2025 (OMol2...</a></p>
Piia Bartos<p>My boss on LinkedIn with the new collaborators(?!)</p><p><a href="https://mastodontti.fi/tags/korpiklaani" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>korpiklaani</span></a> <a href="https://mastodontti.fi/tags/drugdesign" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>drugdesign</span></a> <a href="https://mastodontti.fi/tags/compchem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>compchem</span></a> <a href="https://mastodontti.fi/tags/professor" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>professor</span></a> <a href="https://mastodontti.fi/tags/AcademicChatter" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AcademicChatter</span></a></p>
Bose-Einstein-Kondensat<p>6/n If you want to support our work, you could become part of our <a href="https://mstdn.social/tags/community" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>community</span></a> efforts by a Rechenkraft.net <a href="https://mstdn.social/tags/charity" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>charity</span></a> <a href="https://mstdn.social/tags/membership" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>membership</span></a> and add your ideas to ours. ;-)<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AugmentedReality</span></a> <a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/Schule" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Schule</span></a> <a href="https://mstdn.social/tags/Lehre" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Lehre</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>education</span></a> <a href="https://mstdn.social/tags/TiltFive" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>TiltFive</span></a></p>
Bose-Einstein-Kondensat<p>5/n We are also in close contact with <a href="https://mstdn.social/tags/Richtsbergschule" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Richtsbergschule</span></a> in <a href="https://mstdn.social/tags/Marburg" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Marburg</span></a> where <a href="https://mstdn.social/tags/HoloDeck" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>HoloDeck</span></a> will be used in <a href="https://mstdn.social/tags/biology" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>biology</span></a> & <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/teaching" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>teaching</span></a> <a href="https://mstdn.social/tags/classes" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>classes</span></a> using <span class="h-card" translate="no"><a href="https://mastodon.gamedev.place/@tiltfive" class="u-url mention" rel="nofollow noopener" target="_blank">@<span>tiltfive</span></a></span> hardware, soon.<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AugmentedReality</span></a> <a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>education</span></a></p>
Bose-Einstein-Kondensat<p>3/n Especially <a href="https://mstdn.social/tags/kids" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>kids</span></a> intuitively understood complex <a href="https://mstdn.social/tags/molecular" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>molecular</span></a> relationships & had a lot of fun <a href="https://mstdn.social/tags/playing" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>playing</span></a> with colorful <a href="https://mstdn.social/tags/protein" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>protein</span></a>, <a href="https://mstdn.social/tags/DNA" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DNA</span></a> & <a href="https://mstdn.social/tags/RNA" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>RNA</span></a> <a href="https://mstdn.social/tags/structures" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>structures</span></a> making our <a href="https://mstdn.social/tags/AR" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AR</span></a> tool a valuable <a href="https://mstdn.social/tags/educational" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>educational</span></a> companion.<br><a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/school" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>school</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>education</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chem</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AugmentedReality</span></a></p>
Bose-Einstein-Kondensat<p>2/n While our <a href="https://mstdn.social/tags/IdeenExpo" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>IdeenExpo</span></a> presentation from last year just covered <a href="https://mstdn.social/tags/Windows" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Windows</span></a> OS, this time we presented the <a href="https://mstdn.social/tags/AR" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AR</span></a> molecular visualization system running under <a href="https://mstdn.social/tags/Ubuntu" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Ubuntu</span></a> 24.04LTS <a href="https://mstdn.social/tags/Linux" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Linux</span></a>. Lots of fun explaining...<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AugmentedReality</span></a></p>
Bose-Einstein-Kondensat<p>1/n Proud to present the next <a href="https://mstdn.social/tags/prototype" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>prototype</span></a> development round of our Rechenkraft.net <a href="https://mstdn.social/tags/Molecular" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>Molecular</span></a> <a href="https://mstdn.social/tags/AR" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AR</span></a> Environment at <a href="https://mstdn.social/tags/CLT2025" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CLT2025</span></a> (March 22/23rd): An <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>OpenSource</span></a> approach based on the @tiltfive.bsky.social hardware to visualize <a href="https://mstdn.social/tags/molecular" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>molecular</span></a> structures in <a href="https://mstdn.social/tags/3D" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>3D</span></a>.<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>CompChem</span></a></p>
Evan Spotte-Smith (they/them)<p>I'll be leaving for ACS Spring Meeting tomorrow! If you're attending and want to meet up, send me an e-mail or DM!
<a class="hashtag" href="https://bsky.app/search?q=%23ACSSpring2025" rel="nofollow noopener" target="_blank">#ACSSpring2025</a> <a class="hashtag" href="https://bsky.app/search?q=%23CompChem" rel="nofollow noopener" target="_blank">#CompChem</a> ⚗️ 🧪</p>
Piia Bartos<p>I like how the random placement of ions made me a nice cluster of sodium. Wonder why they don't want to stick together and the simulation keeps exploding...</p><p><a href="https://mastodontti.fi/tags/compchem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>compchem</span></a> <a href="https://mastodontti.fi/tags/ThereIsYourProblem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>ThereIsYourProblem</span></a> <a href="https://mastodontti.fi/tags/science" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>science</span></a> <a href="https://mastodontti.fi/tags/chemistry" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemistry</span></a> <a href="https://mastodontti.fi/tags/simulation" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>simulation</span></a></p>
Evan Spotte-Smith (they/them)<p>Reminder to submit abstracts for the Fall ACS Meeting! I'm organizing the symposium "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction". Please feel free to spread the word!
Non-US researchers, while I'd love to see you in DC, please prioritize your health and safety.
⚗️ <a class="hashtag" href="https://bsky.app/search?q=%23CompChem" rel="nofollow noopener" target="_blank">#CompChem</a></p>
theochemtud<p>Please share:<br>Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich </p><p>Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials</p><p>www.verw.tu-dresden.de/StellAus/ste...</p><p><a href="https://beta.argyle.social/tags/compchem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>compchem</span></a> <a href="https://beta.argyle.social/tags/chemsky" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemsky</span></a> <a href="https://beta.argyle.social/tags/postdoc" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>postdoc</span></a> <a href="https://beta.argyle.social/tags/science" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>science</span></a> <a href="https://beta.argyle.social/tags/chemjobs" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemjobs</span></a> <a href="https://beta.argyle.social/tags/phdlife" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>phdlife</span></a> ⚛️ 🧪<br><a href="https://www.verw.tu-dresden.de/StellAus/stelle.asp?id=11965&lang=en&style=cms2" rel="nofollow noopener" target="_blank"><span class="invisible">https://www.</span><span class="ellipsis">verw.tu-dresden.de/StellAus/st</span><span class="invisible">elle.asp?id=11965&lang=en&style=cms2</span></a></p>
theochemtud<p>Please share:<br>Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich </p><p>Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials</p><p>www.verw.tu-dresden.de/StellAus/ste...</p><p><a href="https://beta.argyle.social/tags/compchem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>compchem</span></a> <a href="https://beta.argyle.social/tags/chemsky" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemsky</span></a> <a href="https://beta.argyle.social/tags/postdoc" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>postdoc</span></a> <a href="https://beta.argyle.social/tags/science" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>science</span></a> <a href="https://beta.argyle.social/tags/chemjobs" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>chemjobs</span></a> <a href="https://beta.argyle.social/tags/phdlife" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>phdlife</span></a> ⚛️ 🧪<br><a href="https://www.verw.tu-dresden.de/StellAus/stelle.asp?id=11965&lang=en&style=cms2" rel="nofollow noopener" target="_blank"><span class="invisible">https://www.</span><span class="ellipsis">verw.tu-dresden.de/StellAus/st</span><span class="invisible">elle.asp?id=11965&lang=en&style=cms2</span></a></p>
Piia Bartos<p>Reviewer #2 said my 80 ns simulations are too short.</p><p>I would also like longer simulations. However, I simulated the whole RNA Polymerase I complex with DNA with about 800k atoms. Which is far larger than usual systems in MD simulations. If I wanted microsecond scale simulations for this system, I would need months of calculation time. Furthermore, the simulations were not the main point of the story, they just supported the experiments...</p><p><a href="https://mastodontti.fi/tags/compchem" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>compchem</span></a> <a href="https://mastodontti.fi/tags/science" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>science</span></a> <a href="https://mastodontti.fi/tags/reviewer2" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>reviewer2</span></a> <a href="https://mastodontti.fi/tags/AcademicChatter" class="mention hashtag" rel="nofollow noopener" target="_blank">#<span>AcademicChatter</span></a></p>
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