JCIM & JCTC Journals

📢 Check the new Volume 65 Issue 12 of #JCIM pubs.acs.org/toc/jcisd8/65/…

Mapping the Interactions Among Class IIa Histone Deacetylases and Myocyte Enhancer Factor 2s #MolecularDynamics #SPR pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

Uncertainty Quantification and Temperature Scaling Calibration for Protein-RNA Binding Site Prediction #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #Bioinformatics

#HighlightOfTheWeek TAK1, a multifunctional kinase, can recognize and process diverse forms of chemical and mechanical forces. #compchem pubs.acs.org/doi/10.1021/ac…

The SIRAH GUI for CG analysis has been accepted in @JCIM_JCTC. pubs.acs.org/doi/10.1021/ac… The package here github.com/SIRAHFF/SIRAH-…

Modeling Active-State Conformations of G-Protein-Coupled Receptors Using AlphaFold2 via Template Bias and Explicit Protein Constrains #AlphaFold #Docking pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #Bioinformatics

Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms #MachineLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #PharmaceuticalModeling

Machine Learning Based Quantitative Structure–Dissolution Profile Relationship #MachineLearning #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #PharmaceuticalModeling

Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition pubs.acs.org/doi/10.1021/ac… @AdrianMulholla1 #JCIM Vol65 Issue12 #compchem

In Silico Screening of Small Molecule Inhibitors for Amyloid-β Aggregation #MolecularDynamics #VirtualScreening pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

Covalent Adducts Formed by the Androgen Receptor Transactivation Domain and Small Molecule Drugs Remain Disordered #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @JiaqiZhuDartmth @PaulRobustelli #JCIM Vol65 Issue12 #compchem

Hierarchical Extended Linkage Method (HELM)’s Deep Dive into Hybrid Clustering Strategies pubs.acs.org/doi/10.1021/ac… @Al__Perez #JCIM Vol65 Issue12 #compchem

Conformational Landscape of the Di- and Tripeptide Permease A Transport Cycle #MolecularDynamics #MSMs pubs.acs.org/doi/10.1021/ac… @shozeb_haider @School_Pharmacy #JCIM Vol65 Issue12 #compchem

Flexibility and Hydration of the Qo Site Determine Multiple Pathways for Proton Transfer in Cytochrome bc1 #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @ArantesLab @usponline #JCIM Vol65 Issue12 #compchem

Accommodating Statistical and Physics-Based Computational Protocols for Molecular Glue Model and Evaluation pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

CycleDesigner: Leveraging CycRFdiffusion and HighFold to Design Cyclic Peptide Binders for Specific Targets #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

Integrating Hydrogen Exchange with Molecular Dynamics for Improved Ligand Binding Predictions #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

Asymmetric Nature of MscL Opening Revealed by Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @wojciechkopec3 @Chemistry_QMUL #JCIM Vol65 Issue12 #compchem

Conformational Plasticity of Interleukin-8 Mediates Its Dynamic Molecular Interaction with Potent Inhibitor Suramin #DFT #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @nagarnoopur @purba1618 @iitroorkee #JCIM Vol65 Issue12 #compchem

The Role of Ribose Modifications on the Structural Stability of Nucleotide Analogues with α-Thiotriphosphate at the Active Site of SARS-CoV-2 RdRp #SARSCoV2 #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue12 #compchem

Simple Method to Optimize the Spacing and Number of Alchemical Intermediates in Expanded Ensemble Free Energy Calculations pubs.acs.org/doi/10.1021/ac… @RMRaddi @SiZhang66 @voelzlab @TempleUniv #JCIM Vol65 Issue12 #compchem