AlphaFold2 Predicts Alternative Conformation Populations in Green Fluorescent Protein Variants 1/ This study leverages AlphaFold2 (AF2) to predict the population of alternative conformations in engineered Green Fluorescent Proteins (GFPs), demonstrating that AF2 can provide

New paper from the group in JCIM & JCTC Journals - lots of great work by HetSys CDT student Ziad Fakhoury and Sosso Group Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/ac…

AlphaFold2 Predicts Alternative Conformation Populations in Green Fluorescent Protein Variants #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Identification of Anticancer Peptides from the Genome of Candida albicans: in Silico Screening, in Vitro and in Vivo Validations #InVivo #InVitro pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue15 #PharamceuticalModeling

Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach pubs.acs.org/doi/10.1021/ac…

Benchmarking Methods for PROTAC Ternary Complex Structure Prediction 🔍 This study benchmarks three popular computational methods—PRosettaC, MOE, and ICM—for predicting PROTAC ternary complex structures, which are crucial for rational drug design. 🔗 PROTACs are bifunctional

Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths 1/ This paper introduces an innovative framework for exploring protein-folding pathways, utilizing contact-map-driven simulations to bypass traditional molecular dynamics. Instead of simulating full dynamics,

Now published at JCIM & JCTC Journals pubs.acs.org/doi/10.1021/ac…

Our new article has just been published: Open-Source Approach to GPU-Accelerated Substructure Search | Journal of Chemical Information and Modeling pubs.acs.org/doi/abs/10.102… JCIM & JCTC Journals

Novel Inhibitors of SARS-CoV-2 RNA Identified through Virtual Screening #DrugDiscovery #SARSCoV2 pubs.acs.org/doi/10.1021/ac… Gregory Mathez Andrea Brancale Valeria Cagno CHUV / Centre hospitalier universitaire vaudois #JCIM Vol64 Issue15 #PharamceuticalModeling

Call for Papers: Applications of Free-Energy Calculations to Biomolecular Processes Submit your work to this joint Virtual Special Issue from #JCIM JCIM & JCTC Journals and The Journal of Physical Chemistry B! 🔗 Learn more: go.acs.org/aJ1

Prediction of Protein Allosteric Sites with Transfer Entropy and Spatial Neighbor-Based Evolutionary Information Learned by an Ensemble Model #MachineLearning #Allostery pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue15 #Bioinformatics

'Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples' from Journal of Chemical Theory and Computation (JCIM & JCTC Journals) is currently free to read as an #ACSEditorsChoice. 📖 Access the full article: go.acs.org/aJh

Large Language Models as Molecular Design Engines #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Fully Flexible Molecular Alignment Enables Accurate Ligand Structure Modeling pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue15 #Bioinformatics

#compchem Good read: Quantum Dynamics from Classical Trajectories doi.org/10.1021/acs.jc…

MetalTrans: A Biological Language Model-Based Approach for Predicting Disease-Associated Mutations in Protein Metal-Binding Sites #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue15 #Bioinformatics

New #CallforPapers from #JCIM: Enhancing Coarse-Grained Models through Machine Learning. Submit your work by March 15, 2025. Learn more: go.acs.org/aJT

Moss-m7G: A Motif-Based Interpretable Deep Learning Method for RNA N7-Methlguanosine Site Prediction #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol64 Issue15 #Bioinformatics