Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Issue Editorial Masthead2024/04/22English
DEBFold: Computational Identification of RNA Secondary Structures for Sequences across Structural Families Using Deep Learning2024/04/22English
FraHMT: A Fragment-Oriented Heterogeneous Graph Molecular Generation Model for Target Proteins2024/04/22English
Understanding the Modulatory Role of E2012 on the γ-Secretase–Substrate Interaction2024/04/16English
Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning2024/04/16English
AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening2024/04/16English
Unlocking Precision Docking for Metalloproteins2024/02/19English
AlphaFold2 Predicts Whether Proteins Interact Amidst Confounding Structural Compatibility2024/02/19English
ADMET-PrInt: Evaluation of ADMET Properties: Prediction and Interpretation2024/02/19English
AlphaFold2-Enabled Atomistic Modeling of Structure, Conformational Ensembles, and Binding Energetics of the SARS-CoV-2 Omicron BA.2.86 Spike Protein with ACE2 Host Receptor and Antibodies: Compensatory Functional Effects of Binding Hotspots in Modulating Mechanisms of Receptor Binding and Immune Escape2024/02/19English
Translocation Processes of Pt(II)-Based Drugs through Human Breast Cancer Cell Membrane: In Silico Experiments2023/09/26English
Issue Editorial Masthead2023/09/11English
Structural Modeling of Cytokine-Receptor-JAK2 Signaling Complexes Using AlphaFold Multimer2023/09/11English
Effect of Spacer Length Modification of the Cationic Side Chain on the Energetics of Antimicrobial Peptide Binding to Membrane-Mimetic Bilayers2023/09/08English
Issue Publication Information2023/08/14English
Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors2023/08/11English
On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate2023/08/14English
DockSurf: A Molecular Modeling Software for the Prediction of Protein/Surface Adhesion2023/08/14English
Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost2023/08/14English
Issue Editorial Masthead2023/08/14English
Editorial: Harnessing the Power of Large Language Model-Based Chatbots for Scientific Discovery2023/09/11English
Issue Publication Information2023/09/11English
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species2023/08/28English
DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction2023/08/28English
Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach2023/08/09English
The Leu/Val6.51 Side Chain of Cannabinoid Receptors Regulates the Binding Mode of the Alkyl Chain of Δ9-Tetrahydrocannabinol2023/08/30English
Fluctuation-Dominated Ligand Binding in Molten Globule Protein2023/08/30English
Issue Editorial Masthead2023/08/28English
Issue Publication Information2023/08/28English
Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit2023/09/12English