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JCIM & JCTC Journals (@JCIM_JCTC) profile picture

JCIM & JCTC Journals

@JCIM_JCTC

Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications

 Washington, DC
pubs.acs.org/
Joined February 2015
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JCIM & JCTC Journals retweeted
Kuntal Ghosh (@kuntalg259) profile picture
Kuntal Ghosh@kuntalg259Oct 25
A little late to post, but excited to introduce NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment @UChiChemistry @JCIM_JCTC @VothGroup doi.org/10.1021/acs.jctc.6c0…
NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechan...

NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechan...

Abstract. Neural network potentials (NNPs), or neural network-based force fields, are gaining widespread attention for their ability to model complex chemi

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Princeton Chemistry (@PrincetonChem) profile picture
Princeton Chemistry@PrincetonChemOct 23
The Sharon Hammes-Schiffer Group in @JCIM_JCTC: "Nuclear–Electronic Orbital Coupled Cluster Theory with the Nuclear Hartree Product Representation for Multiple Quantum Nuclei and Application to Geometric Isotope Effects." Nice work Rowan and Sharon: doi.org/10.1021/acs.jctc.6c0…
Image from Princeton Chemistry (@PrincetonChem)
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Sukrit Singh (@sukritsingh92) profile picture
Sukrit Singh@sukritsingh92Oct 19
This work is now available in peer-reviewed form in JCIM! @JCIM_JCTC ! Check it out: doi.org/10.1021/acs.jcim.6c0…
Kinase Inhibitors can Change Protonation or Tautomeric State upon Binding

Kinase Inhibitors can Change Protonation or Tautomeric State upon Binding

Abstract. The binding affinity of a ligand to a protein is influenced by the protonation and tautomeric states of both partners. However, this relationship

pubs.acs.org
Sukrit Singh (@sukritsingh92) profile pictureSukrit Singh@sukritsingh92Aug 3
📣 ❗Second Preprint of the Summer ❗ 📣 "Kinase inhibitors can change protonation or tautomeric state upon binding." LInk: doi.org/10.64898/2026.07.27.… We predict that kinase-inhibitors can change in net-charge and preferred tautomer state upon going from solution to kinase-bound!
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JCIM & JCTC Journals retweeted
Athi N Naganathan (@AthiNaganathan) profile picture
Athi N Naganathan@AthiNaganathanOct 13
Harsha's work on generating 3D ensembles from a single structure at minimal cost (~seconds to minutes) and with expt. agreement via the WSME model is now out in @ACSPublications @JCIM_JCTC @iitmadras @iitmbt. Check it out and happy ensembling! pubs.acs.org/jcisd8/article-…
Hashi: Bridging Statistical Model Derived 1D Microstate Encodings and Protein 3D Structural...

Hashi: Bridging Statistical Model Derived 1D Microstate Encodings and Protein 3D Structural...

Abstract. The functioning of proteins is intimately linked to the conformational states they sample within the native ensemble. Generating ensembles from a

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Olexandr Isayev 🇺🇦🇺🇸 (@olexandr) profile picture
Olexandr Isayev 🇺🇦🇺🇸
@olexandrOct 4
Hey #compchem and #ai4science submit your databases, web and application notes to publish at JCIM! High quality review and good visibility for the community!
JCIM & JCTC Journals (@JCIM_JCTC) profile pictureJCIM & JCTC Journals@JCIM_JCTCOct 3
Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and Molecular Modeling pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue17 #Editorials
Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and...

Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and...

The rapid evolution of cheminformatics and molecular modeling is inseparably linked to the development of high-quality digital resources. Curated databases

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Alvascience (@alvascience) profile picture
Alvascience@alvascienceSep 23
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Spanning tree number has been proposed in "The Laplacian Matrix in Chemistry" via @JCIM_JCTC doi.org/10.1021/ci00018a023 Check #alvaDesc at: alvascience.com/alvadesc/
Image from Alvascience (@alvascience)
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Alvascience (@alvascience) profile picture
Alvascience@alvascienceSep 21
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Second Mohar index has been proposed in "A novel definition of the Wiener index for trees" doi.org/10.1021/ci00011a023 via @JCIM_JCTC Check #alvaDesc at: alvascience.com/alvadesc/
Image from Alvascience (@alvascience)
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Alvascience (@alvascience) profile picture
Alvascience@alvascienceSep 16
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Quasi-Wiener index has been proposed in "A novel definition of the Wiener index for trees" via @JCIM_JCTC doi.org/10.1021/ci00011a023 Check #alvaDesc at: alvascience.com/alvadesc/
Image from Alvascience (@alvascience)
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Liel Sapir (@LielS5) profile picture
Liel Sapir@LielS5Sep 16
Excited to share our new paper on the structural dynamics of TAS2R14 GPCR and its two ligand binding sites, with Alon Rainish and @masha_niv now published in the Journal of Chemical Information and Modeling (JCIM)! @ACSPublications @JCIM_JCTC doi.org/10.1021/acs.jcim.6c0…
Dynamics of Ligand Binding Sites and Chloride Penetration in a Bitter Taste GPCR

Dynamics of Ligand Binding Sites and Chloride Penetration in a Bitter Taste GPCR

Abstract. Taste perception strongly influences food choice, drug compliance, and dietary behavior. Bitter taste receptors belong to a subfamily of Family A

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Alvascience (@alvascience) profile picture
Alvascience@alvascienceSep 18
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips First Mohar index has been proposed in "A novel definition of the Wiener index for trees" via @JCIM_JCTC doi.org/10.1021/ci00011a023 Check #alvaDesc at: alvascience.com/alvadesc/
Image from Alvascience (@alvascience)
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Andre Silva Pimentel (@AS_Pimentel) profile picture
Andre Silva Pimentel@AS_PimentelSep 17
Enjoy reading our @ACSPublications @JCIM_JCTC paper on Explainable Artificial Intelligence to Unveil Patterns of Antioxidant Peptides for Free Radical Regulation pubs.acs.org/jcisd8/article/…
Explainable Artificial Intelligence to Unveil Patterns of Antioxidant Peptides for Free Radical...

Explainable Artificial Intelligence to Unveil Patterns of Antioxidant Peptides for Free Radical...

Abstract. Antioxidant peptides are emerging as promising therapeutic and nutraceutical agents because of their capacity to neutralize free radicals, modula

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bertsch, ms.c (@bertschito) profile picture
bertsch, ms.c@bertschitoSep 14
Ya lo publicamos y somos portada en @JCIM_JCTC Trabajo 100% UCR🌻🤍 pubs.acs.org/jcisd8/issue/66…
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bertsch, ms.c (@bertschito) profile picturebertsch, ms.c@bertschitoAug 16
Maes el paper que vamos a publicar va a ser portada de la revista de química computacional más grande del mundo 🫪 100% UCR
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Simon Olsson (@smnlssn) profile picture
Simon Olsson@smnlssnSep 7
This paper found a new home in @JCIM_JCTC doi.org/10.1021/acs.jctc.6c0… congrats to Yan who lead this and thanks to Hao Wu for a fun collaboration.
Marginal Girsanov Reweighting: Stable Variance Reduction for Long-Time-Scale Dynamics from Biased...

Marginal Girsanov Reweighting: Stable Variance Reduction for Long-Time-Scale Dynamics from Biased...

Abstract. Recovering unbiased kinetic and thermodynamic observables from enhanced sampling simulations is a central challenge in rare-event sampling. Class

pubs.acs.org
Simon Olsson (@smnlssn) profile pictureSimon Olsson@smnlssn3 Oct 2025
New pre-print from the lab -- Marginal Girsanov Reweighting: Stable Variance Reduction via Neural Ratio Estimation. We introduce Marginal Girsanov Reweighting (MGR), a way to get more stable Girsanov weights for long time horizons and large systems.
Image from Simon Olsson (@smnlssn)
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Pingzhao Hu (@PingzhaoH) profile picture
Pingzhao Hu@PingzhaoHSep 3
Excited to share our new AI algorithm in @JCIM_JCTC! Our new IA-MoE framework improves predictions where data are scarce while maintaining overall accuracy. @TIPS_SPIIE, @CIHR_IRSC, @WesternU, @NSERC_CRSNG, @SchulichMedDent pubs.acs.org/jcisd8/article/…
Toward Imbalanced Molecular Property Regression: A Benchmark Study and Interval-Aware Mixture of...

Toward Imbalanced Molecular Property Regression: A Benchmark Study and Interval-Aware Mixture of...

Abstract. Molecular property prediction is a key task in AI-driven drug discovery, yet the prevalence and impact of label imbalances in molecular property

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bertsch, ms.c (@bertschito) profile picture
bertsch, ms.c@bertschitoAug 24
YA SALIÓ EL PAPER!!!! Salió publicado en el @JCIM_JCTC y somos portada suplementaria de la revista. Abajo les hago un thread de lo que trata. Link: doi.org/10.1021/acs.jcim.6c0…
Image from bertsch, ms.c (@bertschito)
Image from bertsch, ms.c (@bertschito)
bertsch, ms.c (@bertschito) profile picturebertsch, ms.c@bertschitoAug 16
Maes el paper que vamos a publicar va a ser portada de la revista de química computacional más grande del mundo 🫪 100% UCR
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Antonio Francés (@A_Frances_chem) profile picture
Antonio Francés@A_Frances_chemApr 18
✴️ Check out this ab initio combination with machine-learning to predict laser properties, presented in JCTC @JCIM_JCTC @qcexval @ICMol_UV doi.org/10.1021/acs.jctc.5c0…
Predicting Molecular Laser Properties from First-Principles Using Machine Learning-Based Nuclear...

Predicting Molecular Laser Properties from First-Principles Using Machine Learning-Based Nuclear...

Abstract. The accurate prediction of absorption and emission spectra of molecular compounds using quantum mechanical (QM) methods is essential for understa

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Tempelaar Team (@TempelaarTeam) profile picture
Tempelaar Team@TempelaarTeamMar 24
We just published a paper detailing our quantum–classical simulation package QC Lab in @JCIM_JCTC @ACSPublications ! This marks the release of version 1.1.1, featuring a basic interface with @QChemSoftware for TD-DFT calculations. @NUChemistry pubs.acs.org/doi/10.1021/acs…
QC Lab: A Python Package for Quantum–Classical Dynamics

QC Lab: A Python Package for Quantum–Classical Dynamics

Abstract. QC Lab is an open-source Python package for quantum–classical (QC) dynamics simulations aimed to promote the development of QC algorithms, and th

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Gian Marco Elisi (@parsec93) profile picture
Gian Marco Elisi@parsec93Mar 20
🧬 lncRNA #MALAT1 as a case study to test docking on flexible #RNA targets for #drugdiscovery. HREX MD revealed two sites, whose druggability was assessed through ensemble docking of 21 diminazene derivatives and multiple scoring functions. @JCIM_JCTC pubs.acs.org/doi/10.1021/acs…
Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1

Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1

Abstract. Long noncoding RNAs (lncRNAs) are increasingly recognized as druggable targets due to their conserved secondary/tertiary structures and regulator

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Diptarka Hait (@fullCIalchemist) profile picture
Diptarka Hait@fullCIalchemistMar 20
GPU accelerated density fitting CASSCF from Ruiyan @mtzlab published at @JCIM_JCTC. Time for high-throughput, high-accuracy multireference simulations of ground and excited states! Was a privilege to contribute. #compchem pubs.acs.org/doi/10.1021/acs…
Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting

Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting

Abstract. The complete active space self-consistent field (CASSCF) method is essential for describing complex photochemical processes, but its application

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Alvascience (@alvascience) profile picture
Alvascience@alvascienceMar 18
#descriptoroftheday #moleculardescriptors #qsar #cheminformatics #alvatips Distance/detour ring indices have been described in Randić, M. (1997). On Characterization of Cyclic Structures. via @JCIM_JCTC doi.org/10.1021/ci9702407 Check #alvaDesc at: alvascience.com/alvadesc/
Image from Alvascience (@alvascience)
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