JCIM & JCTC Journals

📢 Check the new Volume 66 Issue 4 of #JCIM pubs.acs.org/toc/jcisd8/66/4

C++ Toolkit for Bimetallic Cluster Structure Optimization Using Collaborative Differential Evolution pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue4 #ApplicationNote

Blind Challenges Let Us See the Path Forward for Predictive Models pubs.acs.org/doi/10.1021/ac… @jchodera @fraser_lab #JCIM Vol66 Issue4 #Viewpoint

scACAN: An Adaptive Learning Framework Aggregating Local Graph Structure Context for Rare Cell Type Identification pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #Bioinformatics

#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/ci9702… Check #alvaDesc at: alvascience.com/alvadesc/

Happy to see this paper now out on @JCIM_JCTC! Generative #AI but without dataset! 🤖 “Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning | Journal of Chemical Theory and Computation” pubs.acs.org/doi/10.1021/ac…

DeepDBPI: DNA-Binding Protein Identifier Using a Deep Learning Model with Transformed Denoised Features pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #Bioinformatics

Geometry-Enhanced Multiscale Joint Representation Learning for Drug-Target Interaction Prediction pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #Bioinformatics

Ab-SELDON: Leveraging Diversity Data for an Efficient Automated Computational Pipeline for Antibody Design pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #Bioinformatics

Allosteric Insights into TCR–pMHC Dynamics: Understanding the Effects of Melanoma-Associated Epitopes #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #Bioinformatics

Understanding the Kinetic Mechanism of Ligands Stabilizing the RAS–CYPA Interaction #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #PharmaceuticalModeling

Computational Insights into the N-Migration and Oxidative Rearrangement Involved in theN-Nitrosourea Formation Catalyzed by the Cupin Domain of Multidomain Metalloenzyme SznF pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #compchem

Recognition of Coexisting Phases in Model Membranes via an Unsupervised Method #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @YuzhuoDai #JCIM Vol66 Issue3 #compchem

Computational Exploration of the Molecular Mechanism of Epigallocatechin Gallate against TDP-43 Aggregation #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #compchem

Metadynamics Simulation Reveals Allosteric Communication Effects of the Flipping Process of the Atypical DLG Motif in RIPK1 #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #compchem

Unravelling the Role Played by Non-covalent Interactions in the Action Mechanism of PCDDs within Cells #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @lorenaruano4 @juanjnogueira @uvigo @UAM_Madrid #JCIM Vol66 Issue3 #compchem

Multi-Modal Fusion Frameworks of Subgraph-Optimized Graph Autoencoder for Molecular Property Prediction #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #compchem

AI-Guided Conformational Dynamics of p53 L1 Loop Reveal an Allosteric Switch Regulating DNA Binding and Cancer Hotspots #MolecularDynamics pubs.acs.org/doi/10.1021/ac…

HelixSide: A Comprehensive Method for Local and Global Orientational Analysis of Proteins pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue3 #compchem

Computational Study of Hemeb595to HemedElectron Transfer inE. coliCytochromebd-I Oxidase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @comecattin @AurelienLande #JCIM Vol66 Issue3 #compchem