#JCIM

MDTransport: A Modular, Open-Source, Extensible Python Tool for Computing Transport Properties from GROMACS and LAMMPS Simulations #JCIM Vol66 Issue16 #compchem

Combining AI Structure Prediction and Integrative Modeling for Nanobody-Antigen Complexes #JCIM Vol66 Issue17 #Bioinformatics

ディリラバさん出演のドラマ 『麗姫と始皇帝〜月下の誓い〜』 って、麗姫は架空の王妃なんやね！！ 始皇帝wikipediaの記事で延々名前探してしまったやん（笑） 荊軻が暗殺者なことが史実書にあるみたいだったから麗姫もおるはず！とめっちゃ探したわ〜 #JCOM #UNEXT #映画好きと繋がりたい

Adaptive Data Splitting Strategy to Enhance Knowledge Learning for Phosphorescence Lifetime Prediction #JCIM Vol66 Issue18 #MachineLearning #DeepLearning

刺激が欲しいの？って、レトルトカレーLee辛さ20倍🍛を食べる旦那さんみてもね。 本当に辛味が好物みたいに外食先でも辛い料理を選んでたから‥ 実は旦那さんひとりっ子だから繊細で、兄弟いないせいか成熟した考え方で婉曲した伝え方をしはるだけやねんけどね。 #JCOM #UNEXT #映画好きと繋がりたい

Seamless QM/MM Simulations via a GROMACS-CP2K Interface #JCIM Vol66 Issue18 #ApplicationNote

Leveraging a Deep Learning Model and Computational Screening for the Discovery of ABCG2 Inhibitors against Drug-Resistant Breast Cancer #JCIM Vol66 Issue17 #compchem

MDPath: Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations #Allostery #MolecularDynamics @bermudez_lab @gerhardwolber #JCIM Vol65 Issue20 #compchem

Pharmacon: A Molecular Dynamics Simulation Analysis Toolkit #JCIM Vol66 Issue16 #compchem

Mechanism-Guided Antimicrobial Peptide Design through Membrane-Surface Fingerprinting and Graph Diffusion #JCIM Vol66 Issue18 #MachineLearning #DeepLearning

Closed-Loop Multi-Objective Optimization for Receptor-Selective Cell-Penetrating Peptide Design #JCIM Vol66 Issue18 #MachineLearning #DeepLearning

MMGNN: Multilevel, Multicolor Graph Neural Networks for Molecular Property Prediction #JCIM Vol66 Issue18 #MachineLearning #DeepLearning

Mechanistic Origins of Enhanced PET Hydrolase Activity from Molecular Dynamics and Deep Learning-Assisted Network Analysis #JCIM Vol66 Issue17 #compchem

Which Metrics Best Capture Protein Structural Changes in Molecular Dynamics Simulations? Evaluating Score Combinations and Force-Field Effects #JCIM Vol66 Issue17 #compchem

Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules @AzamHussai70792 @charleslbrooks @UMich #JCIM Vol64 Issue10 #ChemicalInformation

An OpenMM-Based ML/MM–MMGBSA Workflow for End-point Protein–Ligand Binding Energy Ranking #JCIM Vol66 Issue16 #PharmaceuticalModeling

📢 Check the new Volume 66 Issue 186 of #JCIM

Fully Flexible Molecular Alignment Enables Accurate Ligand Structure Modeling #JCIM Vol64 Issue15 #Bioinformatics

Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank @SrijitSeal @ola_spjuth @layla_gerami @mgarort_ @shantanuXsingh @AndreasBenderUK @DrAnneCarpenter #JCIM Vol64 Issue4

EasyDock 1.3: An Automated Pipeline for Molecular Docking #JCIM Vol66 Issue15 #ApplicationNote