Hugo Guterres

Scientist, Postdoc fellow at Lehigh University

[JCIM & JCTC Journals @JCIM_JCTC]

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein���Ligand Binding Modes #MolecularDynamics
https://t.co/1YSSYq5yMt
@guterresh26
#JCIM Vol63 Issue15 #compchem

[CHARMM-GUI @CharmmGui]

CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes
https://t.co/9DfBQv0JfR

[CHARMM-GUI @CharmmGui]

CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs:
https://t.co/qN43eZQjoI

[CHARMM-GUI @CharmmGui]

CHARMM-GUI High-Throughput Simulator for Efficient Evaluation of Protein-Ligand Interactions with Different Force Fields:
https://t.co/DbZkUKnWvY

[JCIM & JCTC Journals @JCIM_JCTC]

#CHARMMGUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site #compchem
https://t.co/RwyuTxdrXd
@guterresh26
#current_issue #Application_Notes

[CHARMM-GUI @CharmmGui]

CHARMM-GUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site:
https://t.co/EFNqFJcYX3
https://t.co/wjGkhwfZvL

[CHARMM-GUI @CharmmGui]

A new module called HTS (High-Throughput Simulator) is released together with two video demos. Check what you can do with HTS.
https://t.co/wjGkhwfZvL

[JCIM & JCTC Journals @JCIM_JCTC]

#CHARMM_GUI LBS Finder & Refiner for #Ligand_Binding_Site Prediction and Refinement https://t.co/Q2MGC2X8HF
@guterresh26
#current_issue #Application_Notes

[Hugo Guterres @guterresh26]

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 https://t.co/PHUCVcbgOz

[CHARMM-GUI @CharmmGui]

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.
https://t.co/c0ptF1ixyi
https://t.co/wjGkhwfZvL

[CHARMM-GUI @CharmmGui]

CHARMM-GUI Webinar: CHARMM-GUI LBS Finder & Refiner
https://t.co/wjGkhwfZvL

[JCIM & JCTC Journals @JCIM_JCTC]

#Ligand-Binding-Site Refinement to Generate Reliable #Holo Protein Structure Conformations from Apo Structures
https://t.co/GH23TM8R7e
@guterresh26
#Issue_1 #vol_61 #Bioinformatics

[Hugo Guterres @guterresh26]

Excited to share our recently published article: Raf promotes dimerization of the Ras G-domain with increased allosteric connections https://t.co/65lnZTtyNU

[CHARMM-GUI @CharmmGui]

Please check a new video demo to learn what LBS Finder & Refiner can do and if it is useful for your research.
https://t.co/wjGkhwxAnj

[Hugo Guterres @guterresh26]

Excited to share my new paper on generating holo protein conformations from apo structures to improve virtual screening! https://t.co/4bIgyQGdoG

[CHARMM-GUI @CharmmGui]

You can get these systems at our COVID-19 Archive:
https://t.co/SC6L4IdBZl
https://t.co/wjGkhwfZvL

[JCIM & JCTC Journals @JCIM_JCTC]

Improving #Protein-Ligand Docking Results with High-Throughput #Molecular Dynamics Simulations
https://t.co/KDloMXPx4U
@guterresh26
#Current_issue #Computational_chemistry

[Anita K. Nivedha @AnitaKNivedha]

High-throughput MD using @CharmmGui 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

https://t.co/i86oq6Q5XK

[Hugo Guterres @guterresh26]

My new paper on: Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations https://t.co/L9GDFwhmAG

[CHARMM-GUI @CharmmGui]

CHARMM-GUI Video Demos are now available in YouTube: https://t.co/wjGkhwfZvL