Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Cation–π Interactions Greatly Influence Ion Transportability of the Light-Driven Sodium Pump KR2: A Molecular Dynamics Study2024/01/18English
PathTracer Comprehensively Identifies Hypoxia-Induced Dormancy Adaptations in Mycobacterium tuberculosis2023/09/27English
Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity2023/11/09English
Combined Computational–Biochemical Approach Offers an Accelerated Path to Membrane Protein Solubilization2023/11/08English
FASTDock: A Pipeline for Allosteric Drug Discovery2023/11/08English
Issue Editorial Masthead2023/10/09English
AlphaFold2 in Molecular Discovery2023/10/09English
Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks2023/10/09English
Extracting the Synthetic Route of Pd-Based Catalysts in Methanol Steam Reforming from the Scientific Literature2023/10/09English
Issue Publication Information2023/10/23English
HGMMX: Host Gut Microbiota Metabolism Xenobiotics Database2023/10/23English
Issue Publication Information2023/10/09English
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules2023/10/11English
Introducing the Automated Ligand Searcher2023/11/20English
Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced Sampling2023/11/20English
Molecular Aggregation Behavior and Microscopic Heterogeneity in Binary Osmolyte–Water Solutions2023/11/20English
Identification of High-Reliability Regions of Machine Learning Predictions Based on Materials Chemistry2023/11/20English
Unified Model to Predict gRNA Efficiency across Diverse Cell Lines and CRISPR-Cas9 Systems2023/11/20English
Hot-Spot Residue-Based Virtual Screening of Novel Selective Estrogen-Receptor Degraders for Breast Cancer Treatment2023/11/23English
Combination of QSAR Modeling and Hybrid-Based Consensus Scoring to Identify Dual-Targeting Inhibitors of PLK1 and p38γ2023/10/26English
Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors2023/11/07English
Snowball 2.0: Generic Material Data Parser for ChemDataExtractor2023/11/07English
Recent Studies of Artificial Intelligence on In Silico Drug Absorption2023/10/11English
DeepMPSF: A Deep Learning Network for Predicting General Protein Phosphorylation Sites Based on Multiple Protein Sequence Features2023/11/06English
Learning Association Characteristics by Dynamic Hypergraph and Gated Convolution Enhanced Pairwise Attributes for Prediction of Disease-Related lncRNAs2024/03/25English
How Beneficial Is Pretraining on a Narrow Domain-Specific Corpus for Information Extraction about Photocatalytic Water Splitting?2024/03/28English
Inference of Developmental Hierarchy and Functional States of Exhausted T Cells from Epigenetic Profiles with Deep Learning2024/03/28English
Computational Investigation of the Covalent Inhibition Mechanism of Bruton’s Tyrosine Kinase by Ibrutinib2024/03/28English
Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant2024/03/28English
HBCalculator: A Tool for Hydrogen Bond Distribution Calculations in Molecular Dynamics Simulations2024/03/14English