CHARMM-GUI Video Demos are now available in YouTube: youtube.com/channel/UCtHN7…

High-throughput MD using CHARMM-GUI of docked poses from #AutoDockVina for 56 protein targets (and 560 ligands from the DUD-E dataset) improved the AUC ROC from 0.68 to 0.83. Even a short MD run of 10ns improved the AUC ROC to >0.80! #compchem pubs.acs.org/doi/10.1021/ac…

My new paper on: Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations pubs.acs.org/doi/10.1021/ac…

Improving #Protein-Ligand Docking Results with High-Throughput #Molecular Dynamics Simulations pubs.acs.org/doi/10.1021/ac… Hugo Guterres #Current_issue #Computational_chemistry

You can get these systems at our COVID-19 Archive: charmm-gui.org/docs/archive/c… youtube.com/channel/UCtHN7…

Please check a new video demo to learn what LBS Finder & Refiner can do and if it is useful for your research. youtube.com/channel/UCtHN7…

Excited to share my new paper on generating holo protein conformations from apo structures to improve virtual screening! pubs.acs.org/doi/10.1021/ac…

Excited to share our recently published article: Raf promotes dimerization of the Ras G-domain with increased allosteric connections pnas.org/content/118/10…

#Ligand-Binding-Site Refinement to Generate Reliable #Holo Protein Structure Conformations from Apo Structures pubs.acs.org/doi/10.1021/ac… Hugo Guterres #Issue_1 #vol_61 #Bioinformatics

CHARMM-GUI Webinar: CHARMM-GUI LBS Finder & Refiner youtube.com/channel/UCtHN7…

A new module, Ligand Designer, is released. Please check its video demo to learn what Ligand Designer can do and if it is useful for your research. charmm-gui.org/input/ligdesig… youtube.com/channel/UCtHN7…

Excited to share our new paper detailing the implementation of our new module CHARMM-GUI LBS Finder & Refiner for Ligand Binding Site Prediction and Refinement pubs.acs.org/doi/10.1021/ac…

#CHARMM_GUI LBS Finder & Refiner for #Ligand_Binding_Site Prediction and Refinement pubs.acs.org/doi/10.1021/ac… Hugo Guterres #current_issue #Application_Notes

A new module called HTS (High-Throughput Simulator) is released together with two video demos. Check what you can do with HTS. youtube.com/channel/UCtHN7…

CHARMM-GUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site: doi.org/10.1021/acs.jc… youtube.com/channel/UCtHN7…

#CHARMMGUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site #compchem pubs.acs.org/doi/10.1021/ac… Hugo Guterres #current_issue #Application_Notes

CHARMM-GUI High-Throughput Simulator for Efficient Evaluation of Protein-Ligand Interactions with Different Force Fields: dx.doi.org/10.1002/pro.44…

CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs: doi.org/10.1021/acs.jp…

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes doi.org/10.1021/acs.jc…

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes #MolecularDynamics pubs.acs.org/doi/10.1021/ac… Hugo Guterres #JCIM Vol63 Issue15 #compchem