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Journal of Chemical Theory and Computation|September 11, 2025
AI Uncovers the Rapid Activation of Catch-Bonds under ForceMarcelo C R Melo, Rafael C BernardiAdvances in Experimental Medicine and Biology|February 6, 2026
From Atoms to Cells: AI-Based Structure Prediction Fueling Molecular Dynamics Simulations in Computational Structural BiologyRafael C Bernardi, Marcelo C R MeloBiophysical Journal|February 4, 2023
Fostering discoveries in the era of exascale computing: How the next generation of supercomputers empowers computational and experimental biophysics alikeMarcelo C R Melo, Rafael C BernardiBiochimica Et Biophysica Acta|December 3, 2014
Enhanced sampling techniques in molecular dynamics simulations of biological systemsRafael C Bernardi, Marcelo C R Melo, Klaus SchultenJournal of the American Chemical Society|December 1, 2022
Molecular Origins of Force-Dependent Protein Complex Stabilization during Bacterial InfectionsMarcelo C R Melo, Diego E B Gomes, Rafael C BernardiPlos Computational Biology|September 9, 2017
Population FBA predicts metabolic phenotypes in yeastPiyush Labhsetwar, Marcelo C R Melo, John A Cole, et al.Communications Biology|September 10, 2021
Accelerating antibiotic discovery through artificial intelligenceMarcelo C R Melo, Jacqueline R M A Maasch, Cesar de la Fuente-NunezProteins|May 25, 2012
GSAFold: a new application of GSA to protein structure predictionMarcelo C R Melo, Rafael C Bernardi, Tácio V A Fernandes, et al.The Journal of Chemical Physics|October 9, 2020
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectoriesMarcelo C R Melo, Rafael C Bernardi, Cesar de la Fuente-Nunez, et al.Cell Host & Microbe|July 29, 2023
Molecular de-extinction of ancient antimicrobial peptides enabled by machine learningJacqueline R M A Maasch, Marcelo D T Torres, Marcelo C R Melo, et al.Pageof 2