#CompChem - Search

JCIM & JCTC Journals @JCIM_JCTC

1h

Constrained Low-Dimensional Parametrization of Coarse-Grained Force Fields for Structural and Thermodynamic Consistency pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue11 #compchem

Constrained Low-Dimensional Parametrization of Coarse-Grained Force Fields for Structural and...

For complex multicomponent condensed-phase systems, coarse-grained (CG) molecular dynamics often struggles to simultaneously achieve structural fidelity and thermodynamic consistency. Using base...

pubs.acs.org

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Boltzmann Labs

@LabsBoltzmann

2h

Replying to @delafuentelab @SpringerNature @CommsBio @NaturePortfolio

Fantastic initiative! 🚀 The combination of AI and computational biology with lab automation is unlocking unprecedented precision in microbial chassis and metabolic pathway engineering. Exciting times ahead for the #SynBio community! 🧬💻 #CompChem #Microbiology

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Boltzmann Labs

@LabsBoltzmann

2h

Great to see machine learning frameworks like DPA-3 accelerating force field optimization! Achieving both efficiency and precision is a game-changer for scaling up accurate biomolecular simulations. Outstanding work! 🧬💻 #CompChem #DrugDiscovery

JCIM & JCTC Journals @JCIM_JCTC

Jul 4

Efficient and Precise Force Field Optimization for Biomolecules Using DPA-3 pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue11 #ChemicalInformation

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Mayank Mahajan @MayankM72

3h

Why do some nitrene transfer catalysts show exceptional selectivity? Our @Wiley_Chemistry Encyclopedia article highlights computational insights into enzymes & biomimetic catalysts. Thanks to my supervisor @CompCatLab & the editors! onlinelibrary.wiley.com/doi/… #CompChem #Catalysis

Computational Insights into the Nitrene Transfer Reactions

Transition-metal-catalyzed nitrene transfer reactions represent an important class of C–N bond-forming transformations, enabling processes such as amination, amidation, and aziridination. This...

onlinelibrary.wiley.com

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ioChem-BD @ioChem_BD

5h

#compchem The most accessed ioChem-BD-generated DOI in June was: iochem-bd.org/handle/10/2350… by @PauBesalu @IQCCUdG @univgirona Folowed by two from @BSC_CNS members! iochem-bd.org/handle/10/3600… iochem-bd.org/handle/10/3580…

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JCIM & JCTC Journals @JCIM_JCTC

17h

B–Z DNA Transitions under Z–DNA-Favoring Conditions: Benchmarking the OL21-vdW7 Force Field pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue11 #compchem

B–Z DNA Transitions under Z–DNA-Favoring Conditions: Benchmarking the OL21-vdW7 Force Field

The B–Z DNA transition provides a rigorous benchmark for all-atom DNA force fields because it arises from a finely balanced free-energy competition between conformational states with distinct...

pubs.acs.org

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JCIM & JCTC Journals @JCIM_JCTC

21h

Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue11 #compchem

Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom...

Torsional parametrization remains one of the most persistent challenges and weaknesses of modern force fields, particularly for dihedrals whose asymmetry and multimodality evade traditional Fourier...

pubs.acs.org

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Chemistry Net @Chemistry_Net

Jul 5

Can Machine Learning Quantum Chemistry redefine reaction predictions? #MachineLearning #CompChem #ChemTwitter onlinelibrary.wiley.com/doi/…………………………… @WileyOnlineLib

Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using...

A hybrid machine learning (ML) approach is presented for accurately predicting activation energies (Ea) of gas-phase elementary organic reactions with up to seven nonhydrogen atoms.

onlinelibrary.wiley.com

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JCIM & JCTC Journals @JCIM_JCTC

Jul 5

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue11 #compchem

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using...

Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods,...

pubs.acs.org

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ioChem-BD @ioChem_BD

Jul 3

Thanks to everyone who made #ESPA2026 such a great event! 👏 Congratulations to the organizing committee, speakers, and participants. 📖 Book of Abstracts: drive.google.com/file/d/1iJ0… #CompChem #QuantumChemistry

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ioChem-BD @ioChem_BD

Jul 3

📢 Join us on 23 October for the FAIR Data in Chemistry: Current Trends workshop! 📍 @ICIQchem Tarragona, Spain Online 🎟️ Free registration ⚠️ Limited places Register today: fairchemistry.iciq.es/ #FAIRData #OpenScience #CompChem #EOSC

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Peter Kenny 🇹🇹🇬🇧🇧🇷🇺🇦🌻🇪🇺🇲🇦🇬🇱 @pwk2013

Jul 3

#PostDoc opportunity in machine learning for chemical synthesis & reactivity prediction at Novartis (Basel) ref: REQ-10082641 | duration: 3 years | start: 01-Oct-2026 | closing: 15-Jul-2026 #ML #cheminformatics #CompChem #ChemPostDoc #PostDocJobs novartis.com/careers/career-…

Data Science & AI Innovation Postdoctoral Fellow in Machine Learning for Chemical Synthesis and...

Novartis has a career opportunity for a Data Science & AI Innovation Postdoctoral Fellow in Machine Learning for Chemical Synthesis and Reactivity Prediction in Basel (City),

novartis.com

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Variational AI @VariationalAI

Jul 2

At last week's @CCG_MOE North American UGM in Montreal, Alex Perryman showed how Enki™ outputs, docked against a novel PRMT6 allosteric site and analyzed in MOE, produced a novel-scaffold hit in under 3 months. #DrugDiscovery #GenerativeAI #GenAIinPharma #AIDD #CompChem

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H.P. van Montfort retweeted

Machine Learning in Chemistry @ML_Chem

Apr 20

High-Throughput Screening of Catalysts through Infrared Thermography for CO2 Electrolysis #machinelearning #compchem pubs.acs.org/doi/abs/10.1021…

High-Throughput Screening of Catalysts through Infrared Thermography for CO2 Electrolysis

Electrochemical CO2 reduction is emerging as a compelling route for renewable energy storage and carbon neutrality. Focus on improving catalyst selectivity and energy efficiency resulted in a surge...

pubs.acs.org

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Peter Kenny 🇹🇹🇬🇧🇧🇷🇺🇦🌻🇪🇺🇲🇦🇬🇱 @pwk2013

Jul 2

North of England (formerly Sheffield) #Cheminformatics Meeting will be held in Manchester from 21st to 23rd June 2027 #CompChem leachresearchgroup.net/home/…

Andrew Leach Group - Chemoinformatics Conference 2027

Welcome to the new home of the North of England Chemoinformatics Meeting – formerly the Sheffield Chemoinformatics Meeting. This is a meeting of the Molecular Graphics and Modelling Society (MGMS:...

leachresearchgroup.net

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CCG_MOE @CCG_MOE

Jul 1

We had a great North American UGM & Conference 2026 last week in #Montreal! 🥰 A big thanks to all participants—especially our guest speakers—for their contributions! 👏😀 Look forward to the next North American #DrugDesign meeting in 2027! 🥳 #CADD #MedChem #CompChem #Biologics

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JCIM & JCTC Journals @JCIM_JCTC

Jun 27

ConfDTI: Structure Confidence-Guided Multimodal Fusion for Drug–Target Interaction Prediction pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #compchem

ConfDTI: Structure Confidence-Guided Multimodal Fusion for Drug–Target Interaction Prediction

Protein structural information provides critical physical constraints for drug–target interaction (DTI) prediction. However, predicted protein structures inherently exhibit structural uncertainty,...

pubs.acs.org

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JCIM & JCTC Journals @JCIM_JCTC

Jun 27

Controlled Protein Design via Statistical Energy Functions: A Rossmann Fold Case Study pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #compchem

Controlled Protein Design via Statistical Energy Functions: A Rossmann Fold Case Study

The field of protein design has advanced significantly through the integration of computational techniques, including both statistically controlled models and deep learning approaches. While deep...

pubs.acs.org

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JCIM & JCTC Journals @JCIM_JCTC

Jun 27

Enzyme Reset: Water-Mediated Tautomerization Restores the Catalytic Asparagine in ProteinO-Fucosyltransferase 1 pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #compchem

Enzyme Reset: Water-Mediated Tautomerization Restores the Catalytic Asparagine in Protein O-Fucos...

Protein O-fucosyltransferase 1 (POFUT1) catalyzes the transfer of fucose to threonine or serine residues within epidermal growth factor-like domains (EGF-LDs) and is a therapeutic target for Notch-...

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JCIM & JCTC Journals @JCIM_JCTC

Jun 26

Integrating QSAR-Machine Learning, Biochemical Assays, and Molecular Dynamics for the Discovery of JAK2 Inhibitors in Cervical Cancer #MolecularDynamics #DrugDiscovery pubs.acs.org/doi/10.1021/acs… #JCIM Vol66 Issue10 #compchem

Integrating QSAR-Machine Learning, Biochemical Assays, and Molecular Dynamics for the Discovery of...

Cervical cancer remains a major global health challenge, where dysregulated JAK2 signaling constitutes a key molecular driver. Nevertheless, selective small-molecule JAK2 inhibitors for HPV-positive...

pubs.acs.org

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