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Macromolecules|January 20, 2025
Structural and Electronic Properties of Poly(ethylene terephthalate) (PET) from Polarizable Molecular Dynamics SimulationsMarcelo D Polêto, Justin A LemkulJournal of Computational Chemistry|April 23, 2022
TUPÃ: Electric field analyses for molecular simulationsMarcelo D Polêto, Justin A LemkulBiorxiv : the Preprint Server for Biology|August 30, 2023
Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-QuadruplexesMarcelo D Polêto, Justin A LemkulJournal of Chemical Information and Modeling|October 17, 2023
Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-QuadruplexesMarcelo D Polêto, Justin A LemkulCommunications Chemistry|April 6, 2022
Integration of Experimental Data and Use of Automated Fitting Methods in Developing Protein Force FieldsMarcelo D Polêto, Justin A LemkulLiving Journal of Computational Molecular Science|August 22, 2025
Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD [Article v1.0]Haley M Michel, Marcelo D Polêto, Justin A LemkulBiochemistry|June 24, 2024
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F<sub>430</sub> ModificationsMarcelo D Polêto, Kylie D Allen, Justin A LemkulJournal of Computational Chemistry|November 8, 2025
Weighted Ensemble Simulations With the Drude Polarizable ModelMarcelo D Polêto, Gabriel Monteiro da Silva, Brenda M Rubenstein, et al.The Journal of Physical Chemistry. B|June 24, 2026
Comparing Enhanced Sampling Methods in Exploring the Conformational Space of β-Catenin<sub>17-48</sub>Laura I Gil Pineda, Marcelo D Polêto, Haley M Michel, et al.Computational and Structural Biotechnology Journal|June 9, 2023
Monomeric and dimeric states of human ZO1-PDZ2 are functional partners of the SARS-CoV-2 E proteinNoah Giacon, Ettore Lo Cascio, Darcy S Davidson, et al.Pageof 9