JCIM & JCTC Journals

📢 Check the new Volume 66 Issue 7 of #JCIM pubs.acs.org/toc/jcisd8/66/7

Molecular Dynamics Simulations Provide Further Insights into the Allosteric Regulation of the Kinesin-5 Motor Domain by Loop 5 #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

Molecular Dynamics Insights into the Biodegradation of Synthetic Polymers by Moniliophthora roreri Cutinases #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

The atomistic Mechanism Underlying Regulation of the GPA1 G Protein Signaling Pathway Mediated by Abscisic Acid (ABA) Phytohormone Binding to the GCR1 Plant G Protein Coupled Receptor pubs.acs.org/doi/10.1021/ac… @Caarango3 #JCIM Vol66 Issue7 #compchem

ToxPLTC: Peptide Toxicity Prediction by Integrating Pretrained T5 Protein Language Model and Text Convolutional Neural Network #pLMs #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

Dynamic Pharmacophores Unveil Binding Mode Ensembles for Classical Partial Agonists at the M2 Receptor pubs.acs.org/doi/10.1021/ac… @FM_Wunsch @gerhardwolber @bermudez_lab #JCIM Vol66 Issue7 #compchem

Mechanism of Hyaluronic Acid Hydrolysis Catalyzed by Snake Venom Hyaluronidase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

Unique Microswitches Positioned Extracellular to the Orthosteric Binding Site Initiate Activation in the β1-Adrenergic Receptor pubs.acs.org/doi/10.1021/ac… @shrutikoulgi @durbignon #JCIM Vol66 Issue7 #compchem

Reproducible Adaptive MCMC via Sharing a Pretrained Generator Matrix across Runs and Structures pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

This #JCTC Special Issue will highlight advances in computational methods that evaluate, understand, and predict how protein mutations shape chemical reactions across the molecular life sciences. Submit by June 1, 2026: go.acs.org/eb8

Computational Mapping and Targeting of BK Channel Protein–Protein Interactions in Breast Cancer pubs.acs.org/doi/10.1021/ac… @Arytavj #JCIM Vol66 Issue7 #compchem

Identification of 14-3-3 Proteins as Binding Partners of TRP Channels pubs.acs.org/doi/10.1021/ac… @Arytavj #JCIM Vol66 Issue7 #compchem

Effects of Mutations on Tandem-Repeat Proteins Conformation Mechanisms. Application to the Phosphatase PP2A pubs.acs.org/doi/10.1021/ac… @grudinin #JCIM Vol66 Issue7 #compchem

CHAOS - A Large-scale Database for σ-Profiles and Other Molecular Descriptors pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

Parametrization of β3-Peptides for Coarse-Grained Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @BekeSomfai #JCIM Vol66 Issue7 #compchem

Data-Driven Design Guidelines for TADF Emitters from a High-Throughput Screening of 747 Molecules pubs.acs.org/doi/10.1021/ac… @TchapetP #JCIM Vol66 Issue7 #compchem

Inverse Design of Metal–Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation #MOPs pubs.acs.org/doi/10.1021/ac… @simonrihm #JCIM Vol66 Issue7 #compchem

Investigation of Novel Antiproliferative Drugs Interaction with mPEG2k-PCLy Copolymers Using Molecular Dynamics Simulation Approach #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #compchem

Trans-GP: Uncertainty-Calibrated Antibody–Antigen Binding Classification Using Protein Language Models #LLMs #pLMs pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #ChemicalInformation

EviCYP: In Silico Prediction of Cytochrome P450 Substrates Based on Vector Quantization and Evidential Deep Learning #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue7 #ChemicalInformation

Substrate Scope in Organic Reactions: Comparison of Fingerprint-Based and Reactivity-Based Similarity Metrics pubs.acs.org/doi/10.1021/ac… @gotoh_poclab #JCIM Vol66 Issue7 #ChemicalInformation