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#compchem

6 posts1 participant0 posts today
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 noreferrer" target="_blank">#<span>community</span></a> efforts by a Rechenkraft.net <a href="https://mstdn.social/tags/charity" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>charity</span></a> <a href="https://mstdn.social/tags/membership" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>AugmentedReality</span></a> <a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/Schule" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Schule</span></a> <a href="https://mstdn.social/tags/Lehre" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Lehre</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>education</span></a> <a href="https://mstdn.social/tags/TiltFive" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" target="_blank">#<span>Richtsbergschule</span></a> in <a href="https://mstdn.social/tags/Marburg" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Marburg</span></a> where <a href="https://mstdn.social/tags/HoloDeck" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>HoloDeck</span></a> will be used in <a href="https://mstdn.social/tags/biology" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>biology</span></a> &amp; <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/teaching" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>teaching</span></a> <a href="https://mstdn.social/tags/classes" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" target="_blank">@<span>tiltfive</span></a></span> hardware, soon.<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>AugmentedReality</span></a> <a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" target="_blank">#<span>kids</span></a> intuitively understood complex <a href="https://mstdn.social/tags/molecular" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>molecular</span></a> relationships &amp; had a lot of fun <a href="https://mstdn.social/tags/playing" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>playing</span></a> with colorful <a href="https://mstdn.social/tags/protein" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>protein</span></a>, <a href="https://mstdn.social/tags/DNA" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DNA</span></a> &amp; <a href="https://mstdn.social/tags/RNA" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RNA</span></a> <a href="https://mstdn.social/tags/structures" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>structures</span></a> making our <a href="https://mstdn.social/tags/AR" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>AR</span></a> tool a valuable <a href="https://mstdn.social/tags/educational" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>educational</span></a> companion.<br><a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>MINT</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/school" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>school</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>education</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chem</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" 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 noreferrer" 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 noreferrer" target="_blank">#<span>AR</span></a> molecular visualization system running under <a href="https://mstdn.social/tags/Ubuntu" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Ubuntu</span></a> 24.04LTS <a href="https://mstdn.social/tags/Linux" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Linux</span></a>. Lots of fun explaining...<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>OpenSource</span></a> <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/AugmentedReality" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" 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 noreferrer" target="_blank">#<span>Molecular</span></a> <a href="https://mstdn.social/tags/AR" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>AR</span></a> Environment at <a href="https://mstdn.social/tags/CLT2025" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CLT2025</span></a> (March 22/23rd): An <a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener noreferrer" 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 noreferrer" target="_blank">#<span>molecular</span></a> structures in <a href="https://mstdn.social/tags/3D" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>3D</span></a>.<br><a href="https://mstdn.social/tags/DIYbio" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DIYbio</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/instruments" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>instruments</span></a> <a href="https://mstdn.social/tags/bioinformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>bioinformatics</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></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 noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://mastodontti.fi/tags/ThereIsYourProblem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ThereIsYourProblem</span></a> <a href="https://mastodontti.fi/tags/science" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>science</span></a> <a href="https://mastodontti.fi/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> <a href="https://mastodontti.fi/tags/simulation" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>simulation</span></a></p>
pwk2024<p>Opportunity for <a href="https://beta.argyle.social/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>cheminformatics</span></a> data scientist at Drug Hunter (USA remote) <a href="https://beta.argyle.social/tags/DataScience" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DataScience</span></a> <a href="https://beta.argyle.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://beta.argyle.social/tags/ChemJobs" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ChemJobs</span></a> <a href="https://beta.argyle.social/tags/chemsky" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemsky</span></a> 🧪<br>drughunter.isolvedhire.com/jobs/1444460<br><a href="https://drughunter.isolvedhire.com/jobs/1444460" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://</span><span class="ellipsis">drughunter.isolvedhire.com/job</span><span class="invisible">s/1444460</span></a></p>
pwk2024<p>Opportunity for <a href="https://beta.argyle.social/tags/cheminformatics" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>cheminformatics</span></a> data scientist at Drug Hunter (USA remote) <a href="https://beta.argyle.social/tags/DataScience" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DataScience</span></a> <a href="https://beta.argyle.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://beta.argyle.social/tags/ChemJobs" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ChemJobs</span></a> <a href="https://beta.argyle.social/tags/chemsky" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemsky</span></a> 🧪<br>drughunter.isolvedhire.com/jobs/1444460<br><a href="https://drughunter.isolvedhire.com/jobs/1444460" rel="nofollow noopener noreferrer" target="_blank"><span class="invisible">https://</span><span class="ellipsis">drughunter.isolvedhire.com/job</span><span class="invisible">s/1444460</span></a></p>
Bose-Einstein-Kondensat<p><a href="https://mstdn.social/tags/OpenSource" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>OpenSource</span></a> multicolor <a href="https://mstdn.social/tags/3Dprinted" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>3Dprinted</span></a> <a href="https://mstdn.social/tags/molecular" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>molecular</span></a> <a href="https://mstdn.social/tags/orbital" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>orbital</span></a> models for a 1st semester organic <a href="https://mstdn.social/tags/chemistry" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>chemistry</span></a> course:</p><p>- <a href="https://mstdn.social/tags/classroom" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>classroom</span></a>-acessible MO theory<br>- transition state understanding<br>- <a href="https://mstdn.social/tags/PyMOL" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>PyMOL</span></a>- / <a href="https://mstdn.social/tags/Blender" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Blender</span></a>-exported .stl files</p><p><a href="https://doi.org/10.1021/acs.jchemed.4c00945" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.1021/acs.jchemed.4c</span><span class="invisible">00945</span></a><br><a href="https://mstdn.social/tags/DIYchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>DIYchem</span></a> <a href="https://mstdn.social/tags/lab" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>lab</span></a> <a href="https://mstdn.social/tags/tools" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>tools</span></a> <a href="https://mstdn.social/tags/education" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>education</span></a> <a href="https://mstdn.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://mstdn.social/tags/STEM" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>STEM</span></a> <a href="https://mstdn.social/tags/Chemie" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Chemie</span></a> <a href="https://mstdn.social/tags/Schule" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>Schule</span></a> <a href="https://mstdn.social/tags/MINT" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>MINT</span></a></p>
FACCTs<p>Solute-solvent interactions can have a decisive influence on reaction mechanisms and reaction selectivities. Bistoni, Neese, Harden and co-workers studied the van der Waals solute-solvent interactions in detail using ORCA's method toolkit.</p><p><a href="https://doi.org/10.1039/D4SC04329D" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="">doi.org/10.1039/D4SC04329D</span><span class="invisible"></span></a></p><p><a href="https://mastodon.social/tags/ORCAqc" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ORCAqc</span></a> <a href="https://mastodon.social/tags/CompChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>CompChem</span></a> <a href="https://mastodon.social/tags/QuantumChem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>QuantumChem</span></a></p>
Robert Pollice<p><a href="https://mstdn.science/tags/RobSelects" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>RobSelects</span></a> preprint of the week <a href="https://mstdn.science/tags/ChemRxiv" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>ChemRxiv</span></a>: Efficient and accurate model for atomic partial charges combining electronegativity equilibration with the bond-capacity model. <a href="https://mstdn.science/tags/compchem" class="mention hashtag" rel="nofollow noopener noreferrer" target="_blank">#<span>compchem</span></a> <a href="https://doi.org/10.26434/chemrxiv-2025-1nxwg" rel="nofollow noopener noreferrer" translate="no" target="_blank"><span class="invisible">https://</span><span class="ellipsis">doi.org/10.26434/chemrxiv-2025</span><span class="invisible">-1nxwg</span></a></p>
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Robert Pollice

#RobSelects preprint of the week #ChemRxiv: Modified independent gradient model approach for revealing non-covalent interactions based on promolecular densities. #compchem doi.org/10.26434/chemrxiv-2025

ChemRxivGraphically revealing weak interactions in dynamic environments using amIGM methodVisualization of weak interactions is now a very popular kind of analysis methods, which allows chemists to recognize existence, strength, and type of interactions in different regions of a chemical system easily and intuitively. Among these analysis methods, the independent gradient model (IGM) and its variant with better graphical effect, namely IGM based on Hirshfeld partition of molecular density (IGMH), are particularly useful. They can clearly reveal various interactions between specific fragments, and become widely popular in recent years. This chapter first briefly reviews the definition and characteristics of the two methods, and then introduces a new variant of IGM, called modified IGM (mIGM), which, like IGM, only requires atomic coordinate information to perform the analysis and thus the computational cost is fairly low, while its graphical quality in exhibiting weak interactions is almost as good as the markedly more expensive IGMH. This chapter then introduces the averaged mIGM (amIGM) method, which extends mIGM to visual analysis of the weak interactions involved in molecular dynamics trajectories. A series of examples fully demonstrate that amIGM can well display all kinds of weak interactions in dynamic environments, and its image quality and flexibility are all superior to the previously proposed averaged noncovalent interaction (aNCI) method with similar uses.
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