Journal of Chemical Information and Modeling: Latest Articles (ACS Publications) · Scour

[ASAP] Molecular Dynamics Simulations Provide Further Insights into the Allosteric Regulation of the Kinesin-5 Motor Domain by Loop 5

dx.doi.org·8h

[ASAP] Parametrized Quantum Circuit Learning for Quantum Chemical Applications

dx.doi.org·1d

[ASAP] Enhancing Diversity of Template-Free Retrosynthesis Prediction via Hierarchical Latent Variables

dx.doi.org·1d

[ASAP] Comparative Molecular Dynamics Study of the Thermal Stability of CheY Proteins from Hyperthermophilic and Mesophilic Organisms

dx.doi.org·2d

[ASAP] The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling

dx.doi.org·2d

[ASAP] plotXVG: Batch Generation of Publication-Quality Graphs from GROMACS Output

dx.doi.org·3d

[ASAP] Cyclin-E/A/CDK1/2 Kinetic Landscapes Drive Cell Cycle Phase-Specific Progression and Guide Cyclin-E Degradation Strategy

dx.doi.org·3d

[ASAP] SynFrag: Synthetic Accessibility Predictor Based on Fragment Assembly Generation in Drug Discovery

dx.doi.org·3d

[ASAP] MML-DTI: Multimanifold Learning with Hyperbolic Graph Neural Networks for Enhanced Drug–Target Interaction Prediction

dx.doi.org·3d

[ASAP] Controlling Spatial Organization of HIV Coreceptor CCR5

dx.doi.org·3d

[ASAP] Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

dx.doi.org·3d

[ASAP] CHARMM-GUI Hybrid ML/MM Builder for Hybrid Machine Learning and Molecular Mechanical Modeling and Simulations

dx.doi.org·3d

[ASAP] Trustworthy Compound–Protein Interaction Prediction with Interpretable and Conformalized Cross-Attention Transformers

dx.doi.org·6d

[ASAP] QUICK and Robust ESP and RESP Charges for Computational Biochemistry: Open-Source GPU Implementation

dx.doi.org·6d

[ASAP] Multi-View Collaboration Feature Fusion for Protein Function Prediction

dx.doi.org·6d

[ASAP] Integrating Multiview Information for Enhanced Deep Learning-Based Acute Dermal Toxicity Prediction

dx.doi.org·6d

[ASAP] Molecular Dynamics Simulation of Passive Diffusion across a Human Breast Cancer Cell Membrane Model. Comparison between Cisplatin and Its Pt(IV) Derivati...

dx.doi.org·1w

[ASAP] Topology-Aware Generation and Activity-Based Filtering: A Computational-Experimental Framework for Data-Scarce Quaternary Ammonium Compound Discovery

dx.doi.org·1w

[ASAP] Hydroxylase Thermostability Prediction Based on Self-Trained Semisupervised Iteration and Bayesian Dynamic Tuning

dx.doi.org·1w

[ASAP] Improving Fidelity and Diversity in Chemical Language Transformers for Inverse Molecular Design

dx.doi.org·1w

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