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Tathagata M. retweeted
JCIM & JCTC Journals @JCIM_JCTC
3h
Nested TMAPs to Visualize Billions of Molecules pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #ApplicationNote

Nested TMAPs to Visualize Billions of Molecules

Here, we present a visualization and clustering framework enabling the exploration of billion-sized chemical data sets, exemplified with the REAL database of 9.6 billion make-on-demand molecules. We...

pubs.acs.org
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JCIM & JCTC Journals @JCIM_JCTC
9h
An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular Simulations #MolecularSimulations pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #ApplicationNote

An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular...

Physics-based methods, such as protein–ligand binding free energy calculations, are increasingly used in early-stage drug discovery to prioritize compounds. Accurate free energy estimates require...

pubs.acs.org
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JCIM & JCTC Journals @JCIM_JCTC
15h
NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane Proteins pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #ApplicationNote

NEMAT: An Automated Nonequilibrium Free-Energy Framework for Predicting Ligand Affinity in Membrane...

Quantifying the strength of small-molecule binding to proteins is essential for understanding biological functions and for advancing drug discovery. Computational free-energy methods can predict...

pubs.acs.org
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Tom Burton retweeted
Everywhere & Nowhere @eandnswfanzine
Jun 15
#Issue10 of @eandnswfanzine is in the making & will be launched at the OITY event held by the @TWWcast podcast team on Sunday August 2nd - get your tickets now! New issue contributions welcome - Vardy or Bannan or both & lots more besides ozzieowl1961@gmail.com #swfc #wawaw
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구구 retweeted
YELLOW MAGAZINE＋ @ymp_staff
Jun 8
📢ˎˊ˗ 『YELLOW MAGAZINE ISSUE10』販売中！#イエマガプラス で2025年2月から2026年1月に公開したコンテンツを収録したアーカイブブック。創刊10周年を記念し #Gen_MADHOPE ツアー全公演を収めたフォトブックとの合冊版です。映像作品 #星野源_MADHOPE 鑑賞のお供にもぜひ📚 asmart.jp/shop/hoshino_gen/p…
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如月もち
 @mochi_mochi_lab
Jun 9
fableはたぶん「プロ」だとおもうからissue10個くらい勝手にやってもらおうかなな
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