JCIM & JCTC Journals @JCIM_JCTC
Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications pubs.acs.org Washington, DC Joined February 2015-
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MIST-CF: Chemical Formula Inference from Tandem Mass Spectra pubs.acs.org/doi/10.1021/ac… @samgoldman19 @cwcoley #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
👉 Open Call for Papers: Applications of Free-Energy Calculations to Biomolecular Processes Take this opportunity to submit your work to a Virtual Special Issue from #JCIM @JCIM_JCTC and The Journal of Physical Chemistry B by Jul 31. 🔗 Learn more: go.acs.org/98q
PLPCA: Persistent Laplacian-Enhanced PCA for Microarray Data Analysis pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework インシリコさん色々やってる pubs.acs.org/doi/10.1021/ac…
Our new paper from @InSilicoMeds on neural conformation generation at @JCIM_JCTC “COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework” Paper: pubs.acs.org/doi/full/10.10… Code: github.com/insilicomedici…
Call for Papers: #JCIM is accepting submissions on the topic of 🔬 Editing DNA and RNA through #Computations 🔎 Learn more about the scope of this collection and submit your manuscript by Aug 1, 2024: go.acs.org/98j
AMPpred-MFA: An Interpretable Antimicrobial Peptide Predictor with a Stacking Architecture, Multiple Features, and Multihead Attention pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
Explainable Graph Neural Networks with Data Augmentation for Predicting pKa of C–H Acids pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
Ever wondered if water molecules can traverse through passages much narrower than commonly accepted water molecule radius of 1.4 Å ? Turns out they can. Some super interesting results from our lab headed by Prof. @JanBrezovsky1 doi.org/10.1021/acs.jc… (Open-Access) @JCIM_JCTC
BrainPepPass: A Framework Based on Supervised Dimensionality Reduction for Predicting Blood-Brain Barrier-Penetrating Peptides pubs.acs.org/doi/10.1021/ac… @ewerlopes @EWynendaele @anderson_limaaa @BartSpiegeleer #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
MetalHawk: Enhanced Classification of Metal Coordination Geometries by Artificial Neural Networks pubs.acs.org/doi/10.1021/ac… @Angela_Lomb #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
De Novo Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian Optimization pubs.acs.org/doi/10.1021/ac… @YoshihiroYamani #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information pubs.acs.org/doi/10.1021/ac… @lew_mervin @TobiasMorawietz @friedo91 @floxedwagen @pschmidtke ... #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
graphLambda: Fusion Graph Neural Networks for Binding Affinity Prediction #VirtualSceening pubs.acs.org/doi/10.1021/ac… @GAITHMKAWASS #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
#HighlightOfTheWeek Generation of cholesterol using a diffusion-based generative model. #compchem pubs.acs.org/doi/10.1021/ac…
Short-time Infrequent Metadynamics (ST-iMetaD) is now published in JCTC @JCIM_JCTC, Wooohooo! doi.org/10.1021/acs.jc… Very proud of this one 😁 Congratulations @OfirBlumer! Colab w/ Shlomi Reuveni 👑 @chemistrytau @BioSoftTAU But wait, there is more to come this year 😉
📗 #PublicationsOfTheWeek: "Mechanical Stability and Unfolding Pathways of Parallel Tetrameric G-Quadruplexes Probed by Pulling Simulations" in @JCIM_JCTC See more ➡️ pubs.acs.org/doi/10.1021/ac… #CEITECScience
A Comparative Analysis of Data Synthesis Techniques to Improve Classification Accuracy of Raman Spectroscopy Data pubs.acs.org/doi/10.1021/ac… @aaron_flano @frankglavin #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
📢 Call for Papers: Applications of Free-Energy Calculations to Biomolecular Processes Submit your work to this joint Virtual Special Issue from #JCIM @JCIM_JCTC and The Journal of Physical Chemistry B by Jul 31. Learn more: go.acs.org/94n
Deep-Cloud: A Deep Neural Network-Based Approach for Analyzing Differentially Expressed Genes of RNA-seq Data pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
Andrew White crow/acc @andrewwhite01
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Patrick Walters @wpwalters
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Olexandr Isayev 🇺�.. @olexandr
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Ariane Nunes Alves @anunesalves
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Sergey Ovchinnikov �.. @sokrypton
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Laura Gagliardi @gagliardi8
7K Followers 350 Following U Chicago Professor. Previously at U Minnesota and U Geneva. From Italy. I value a culture of diversity.
The Journal of Physic.. @JPhysChem
29K Followers 1K Following Editors of JPC L, JPC A, JPC B, & JPC C sharing physical chemistry research articles, analysis, news, & more—Part of the @ACSPublications portfolio of journals
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Rommie Amaro @RommieAmaro
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Machine Learning: Sci.. @MLSTjournal
9K Followers 10K Following A multidisciplinary, #openaccess journal devoted to the application and development of #machinelearning for the sciences. Published by @IOPPublishing.
Fernanda Duarte @fjduarteg
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東北大学 積分�.. @SumUpTohoku
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9 Followers 198 Following
SUJAN MANDAL @sujan_chemist
65 Followers 56 Following Pursuing PhD at IIT BOMBAY..M.Sc., Chemistry, IIT GUWAHATI..Curious soul..
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TQW @Tianqunfighting
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Spiritually Scientifi.. @externalscience
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1 Followers 33 Following
Christin Morgan @Christinn677
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Suriyaprasanth S @suriyaprasanths
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Andrew White crow/acc @andrewwhite01
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Jan Jensen @janhjensen
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Patrick Walters @wpwalters
5K Followers 381 Following cheminformatics, machine learning, drug discovery, opinions
Olexandr Isayev 🇺�.. @olexandr
8K Followers 3K Following #CompChem Prof @CMU_Chem. Connecting chemical sciences with AI & #MachineLearning. #tarheels fan. Care:#design, #photography #Ukraine #cats🐈 Rants are mine
Kresten Lindorff-Lars.. @LindorffLarsen
13K Followers 2K Following Protein and coffee lover, father of two, professor of biophysics and sudo scientist at the #LinderstrømLang Centre for Protein Science 🇩🇰 Same usr @ 🦋
Frank Noe @FrankNoeBerlin
10K Followers 577 Following Scientist, #MachineLearning and #AI for the Sciences (esp. Physics/Chemistry). Scuba Diver and Traveler.
JCTC Papers @jctc_papers
4K Followers 2 Following New papers in J. Chem. Theory Comput. (not affiliated with ACS)
Ariane Nunes Alves @anunesalves
5K Followers 3K Following Computational Biochemist | Junior Group Leader @UniSysCat @TUBerlin | Topic Editor @jcim_jctc | 🇧🇷 #CompChem (ligand binding kinetics, crowding) #WomenInSTEM
Jean-Philip Piquemal @jppiquem
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Kevin K. Yang 楊凱�.. @KevinKaichuang
16K Followers 5K Following Senior Researcher in BioML @MSFTResearch (@MSRNE). He/him/他. 🇹🇼
Sergey Ovchinnikov �.. @sokrypton
12K Followers 3K Following Scientist, Assistant Professor @MITBiology, #FirstGen, ProteinBERTologist
Francesca Grisoni @fra_grisoni
4K Followers 995 Following Assistant Prof, #AI for drug discovery | Leading @molecularML | @TUeindhoven and @ICMStue | Previously @ETH & @unimib | she/her 🏳️🌈
Marco De Vivo @devivo_marco
4K Followers 1K Following Lab Head & Associate Director at @IITalk. Exec Editor of JCTC (@ACSPublications). Director https://t.co/EaKGmk2ACv. Co-Founder @IAMABiotech. Passionate about science!
Journal of Cheminform.. @jcheminf
3K Followers 21 Following Tweets from Editors-in-Chiefs Rajarshi Guha (@rguha) & Barbara Zdrazil (@BZdrazil) & Publishing Editor Matthew Smyllie.
Laura Gagliardi @gagliardi8
7K Followers 350 Following U Chicago Professor. Previously at U Minnesota and U Geneva. From Italy. I value a culture of diversity.
Adrian Roitberg @adrian_roitberg
5K Followers 939 Following Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
The Journal of Physic.. @JPhysChem
29K Followers 1K Following Editors of JPC L, JPC A, JPC B, & JPC C sharing physical chemistry research articles, analysis, news, & more—Part of the @ACSPublications portfolio of journals
Syma Khalid @ProfSyK
8K Followers 3K Following Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. Chair of @hecbiosim. #computationalmicrobiology #LFC 🌈
Wojciech (Wojtek) Kop.. @wojciechkopec3
4K Followers 4K Following new lecturer @chemistry_qmul | guest scientist @compbiophys | Computational Electrophysiology simulations | Living with insomnia | 🇵🇱🇩🇰🇺🇸🇩🇪🇬🇧
Jan Brezovsky @JanBrezovsky1
481 Followers 552 Following Biophysicist & bioinformatician; Head of laboratory @IIMCB_Poland and @UAM_IBMiB, opinions my own
Meilan Huang @MeilanHuangChem
116 Followers 283 Following Group leader of Computational Chemistry and Biology. Theoretical Catalysis, Rational Molecular Design, Machine Learning
Viktor Zaverkin 🇺�.. @ViktorZaverkin
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Dinler Amaral Antunes @DinlerAntunes
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Dhiman Ray @DhimanRay16
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Angela M. Barragan @ambarrag5
285 Followers 624 Following 🇨🇴 Assistant Professor of Instruction @NorthwesternU Physics&Astro, postdoc @UChicago, Ph.D. @UofIllinois | ❤️ Teaching, outreach, Sci. Comm (she/her/ella)
Edward Lambden @EdwardLambden
150 Followers 441 Following Teaching Fellow | @kclchemistry | computational chemist
EuChemS @EuChemS
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Remo Rohs @RemoRohs
3K Followers 5K Following Professor and Chair, Department of Quantitative and Computational Biology, University of Southern California
Tarjani Thaker @tarjanithaker
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Xinqiang Ding @xinqiang_ding
243 Followers 747 Following Assistant Professor of Chemistry, Tufts University
Theofanis Karaletsos @Tkaraletsos
4K Followers 2K Following Head of AI @cziscience | probabilistic and deep ML
Rodrigo A. Vargas-Hdz @RoVargasHdz
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Jay Foley @Foley_lab
647 Followers 808 Following Wave enthusiast, Associate Professor @UNCCharlotte, he/his/him, views are my own.
Benjamin Patrick Brow.. @bpbrown17
86 Followers 103 Following Assistant Professor at Vanderbilt University. Highly interested in translational research at the atomic level. I mostly do simulation stuff.
drug hunter @drughuntersite
9K Followers 23 Following the science of drug discovery, distilled for industry innovators. discover more by subscribing at: https://t.co/FnfsOmSXe4
Vitor B P Leite @VitorBPLeite
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Juan José Galano-Fru.. @GalanoFrutos
23 Followers 80 Following
FrancescoDiPalma ⌬ @Fr4nc35c0DP4lm4
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Nathan Poongavanam @vasanthanathan
344 Followers 519 Following Computational Chemist, Interested in Natural Science and AI, Copenhagen | Vienna | Odense | Uppsala
Sameer Varma @Varma_TCBgroup
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Biocomputing group @BiocomputingCMS
268 Followers 123 Following Computer simulations to study biological problems | State-of-the-art computational models: lipids + membrane proteins @UCalgary
Stevan Armaković @armakov
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Mathieu Linares @matmirulimarrj
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BalasubramanianS @jncbala
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Karolak Lab @amkarolak
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TCPUniLu @TCPUniLu
824 Followers 737 Following Theoretical Chemical Physics Group of Prof. Alexandre Tkatchenko at the University of Luxembourg @uni_lu
Marc Baaden @baam93
486 Followers 269 Following
Rachael Pirie @rachaelpirie203
276 Followers 172 Following Software Engineer @nmsoftware 👩🔬💻 PhD from @ColeGroupNCL
Liz Decolvenaere is @Tallakahath
661 Followers 483 Following ChE PhD and Sr. Scientist @DEShawResearch, opinions mine. Comp chemist, cosplayer, plushie maker, D&D & LARP GM, Dragon Con sci track. Bad at twitter. She/they
Israel Fernández Gro.. @isra_group
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Dennis Svatunek @Click_Chemist
932 Followers 365 Following PI and Team Leader @tu_wien | ⬡master of hexagons⬡
Mithun Radhakrishna @SM_Group_IITGN
331 Followers 363 Following Carnatic Musician, Researcher, and leading the Computational Soft Matter Research Group at the Dept of Chemical Engineering at IIT Gandhinagar.
Sonya @sonyahans
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Himanshu Joshi @joshiphy
1K Followers 1K Following Assistant Professor of nano-biophysics @IITHyderabad. Our lab uses computer simulations to discover exotic phenomena at the nanoscale. Marathon runner
Bingqing Cheng @ChengBingqing
2K Followers 280 Following Computational materials scientist, avid cook | molecular simulations and molecular cuisine
Bernardo de Souza @bernadsz
87 Followers 95 Following Nature lover. Curious turned scientist. Now trying to help bringing Quantum Theory and Molecular Physics to the real world at @faccts_orca.
Iñaki Tuñón - Rese.. @EfmeGroup
269 Followers 238 Following Modelling Chemical Processes in Biological Environments - Universitat de València
MolecularEngineering @MolecularEngine
125 Followers 24 Following Molecular Engineering Group in the Department of Physics
Jonathan K. Whitmer @jonathanwhitmer
1K Followers 877 Following Associate Professor, @NDCBE, @NotreDame. Molecular Modeling, Music, More. Views are my own.
Shuwen Yue @ShuwenYue
691 Followers 468 Following Assistant Professor @Cornell | molecular modeling + ML | prev @MIT @Princeton
Randall Snurr @RandallSnurr
2K Followers 484 Following John G. Searle Professor of Chemical & Biological Engineering @NorthwesternU
Siewert-Jan Marrink @CG_Martini
2K Followers 0 Following Martini lover. Shaken, stirred or self-assembled.
Yamil J. Colón Rodr�.. @YamilJColon
2K Followers 4K Following Assistant Professor @NDCBE; Computational Materials Discovery and Design; Born and raised in Puerto Rico. He/him.
Tristan Bereau @tristanbereau
909 Followers 348 Following Interested in biomolecular simulations and machine learning of soft matter and biomolecules. Prof at Heidelberg University
Andrew Ferguson @FergLab
1K Followers 189 Following Biomolecular simulation, machine learning, enhanced sampling, self-assembly, statistical mechanics, computational immunology. Opinions my own. he/him/his. #BLM
Nils Weskamp @NilsWeskamp
429 Followers 520 Following Teaching computers chemistry @Boehringer. Sailing the sea. Opinions my own.
Marcel Bermudez @bermudez_lab
371 Followers 251 Following Münster | Scientist | Computer-Aided Drug Design | GPCRs | In-Silico Pharmacology
Matt Thompson @mwt_dev
190 Followers 236 Following Senior RSE @openforcefield / @openmsf views my own👉 Open Call for Papers: Applications of Free-Energy Calculations to Biomolecular Processes Take this opportunity to submit your work to a Virtual Special Issue from #JCIM @JCIM_JCTC and The Journal of Physical Chemistry B by Jul 31. 🔗 Learn more: go.acs.org/98q
COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework インシリコさん色々やってる pubs.acs.org/doi/10.1021/ac…
Our new paper from @InSilicoMeds on neural conformation generation at @JCIM_JCTC “COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial Framework” Paper: pubs.acs.org/doi/full/10.10… Code: github.com/insilicomedici…
@XingWangGroup 's recent publication on machine learning for aptamer prediction.
APIPred: An XGBoost-Based Method for Predicting Aptamer–Protein Interactions #Aptamer #Docking pubs.acs.org/doi/10.1021/ac… @XingWangGroup @AbhisekDwivedy #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
Wow esto es genial!
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information pubs.acs.org/doi/10.1021/ac… @lew_mervin @TobiasMorawietz @friedo91 @floxedwagen @pschmidtke ... #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
@AaftaabSethi @JCIM_JCTC Fancy figure of wandering water by @carseq
Ever wondered if water molecules can traverse through passages much narrower than commonly accepted water molecule radius of 1.4 Å ? Turns out they can. Some super interesting results from our lab headed by Prof. @JanBrezovsky1 doi.org/10.1021/acs.jc… (Open-Access) @JCIM_JCTC
@kamerlinlab @JCIM_JCTC @OfirBlumer @chemistrytau @BioSoftTAU Thank you, Lynn!
@barak_hirshberg @JCIM_JCTC @OfirBlumer @chemistrytau @BioSoftTAU This is super cool!
Check out our latest perspective paper on JCIM (pubs.acs.org/doi/10.1021/ac…). We have reviewed recent works on using different representations of chemical reactions to build ML models. We hope more researchers will delve into reaction pretraining.
@gklambauer nice work! you might be interested in something we did recently pubs.acs.org/doi/abs/10.102… github.com/tiwarylab/grasp
Great Work! Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking | Journal of Chemical Information and Modeling pubs.acs.org/doi/full/10.10… @egor__marin
Congratulations to our students Katarzyna Kapuścińska, Zofia Dukała, Mekhola Doha and Eman Ansari for publishing an article in the Journal of Chemical Information and Modeling. Extended congratulations to their supervisor Muhamed Amin @UCGroningen 👇🏽👏🏽 pubs.acs.org/doi/10.1021/ac…
graphLambda: Fusion Graph Neural Networks for Binding Affinity Prediction #VirtualSceening pubs.acs.org/doi/10.1021/ac… @GAITHMKAWASS #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
De Novo Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian Optimization pubs.acs.org/doi/10.1021/ac… @YoshihiroYamani #JCIM Vol64 Issue7 #MachineLearning #DeepLearning
After 3 years since #Martini3's publication, it's time to assess the current state of the #Protein model, scrutinized by the molecular modeling community. Take a look in the pre-proof of this mini-review just published in @BBAjournals: sciencedirect.com/science/articl…
#compchem Good read: 100 Years of the Lennard-Jones Potential doi.org/10.1021/acs.jc…
@JCIM_JCTC very cool but thats a penicillin, not cholesterol!
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