Mario E. Valdés-Tresanco
@marioe_91Ph.D. candidate @UCalgary. @NoskovLaborato1. #MolecularModeling. #MDSimulations. Interested #Proteomics, #AntibioticResistance
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gmx_MMPBSA A New Tool to Perform End-State Free Energy Calculations with GROMACS publication in out pubs.acs.org/doi/10.1021/ac… check more details at valdes-tresanco-ms.github.io/gmx_MMPBSA/get… :) #gmx_MMPBSA #MMPBSA #MMGBSA #GMX @GMX_TWEET
Highly Cited from #JCTC ✨ gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS Read now 🔗 go.acs.org/6p8 #MolecularMechanics
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beautiful art 😮
I'm very happy to finally reveal this sculpture. Two years in the making (together with jeanneferraro.com) and under embargo as it was a surprise for my former postdoc adviser David Baker. miketyka.com/?p=top7
Hi @LatinXChem This is my work "gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations" Authors: - Mario S. Valdés-Tresanco - Mario E. Valdés-Tresanco @marioe_91 - Pedro A. Valiente - Ernesto Moreno More info (🧵) #LatinXChem22 #LXChemComp #Comp133
Here's the slide that took me 6 months to make. The six classes of molecular interactions for drug design. Clearly H-bonds are the first thing to master as a drug designer followed by pi-pi and sigma-sigma interactions.
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FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes #cheminformatics #MolecularModelling pubs.acs.org/doi/10.1021/ac… #current_issue #JCIM #compchem
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Today in partnership with @emblebi, we’re releasing predicted structures for nearly all catalogued proteins known to science, which will expand the #AlphaFold database by over 200x - from nearly 1 million to 200+ million structures: dpmd.ai/AF-22-TW 1/
gmx_MMPBSA new version v1.5.5 is out :)! In this new version, gmx_MMPBSA_ana is improved and several performance issues have been solved (valdes-tresanco-ms.github.io/gmx_MMPBSA/dev…) More details here valdes-tresanco-ms.github.io/gmx_MMPBSA/dev…
The recently released 2022 version of GROMACS comes with some exciting new features and improvements. Perhaps the most exciting is the introduction of the CP2K-GROMACS interface. Read what's new in GROMACS 2022 in our latest blog. @GMX_TWEET bioexcel.eu/whats-new-in-g…
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Excited about #proteomics? Read our new practical guide on proteomics #datavisualization from MS spectra to protein networks. #python code included! Kudos to the #WomenInScience @Julia_P_Sch, @JaneVoytik and @BludauIsabell from our bioinfo team! doi.org/10.1002/pmic.2…
Dear friends and colleagues of Sergei, we are organizing the symposium Frontiers in Biophysical Chemistry: A tribute in Memory of Sergei Noskov which will be part of the CCCE 2022 conference in Calgary in June 13-17. The Abstract submission deadline is March 4.
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