UNDER CONSTRUCTION!
Projects
Enzyme engineering and plastic biorecycling
We use simulations to investigate the molecular forces driving enzyme catalysis towards plastics.
Force field development for plastic polymers
We develop additive and polarizable force field parameters for plastic polymers to study protein-polymer interactions
Publications
Featured Publications
- M.D. Polêto and J.A. Lemkul (2023) “Structural and electronic properties of polyethylene terephthalate (PET) from polarizable molecular dynamics simulations.” ChemRxiv. DOI
- M.D. Polêto and J.A. Lemkul (2023) “Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes.” J. Chem. Inf. Model. 63 (21): 6851-6862. (PMC10841373) DOI
- M.D. Polêto and J.A. Lemkul (2022) “TUPÃ: Electric field analyses for molecular simulations” J. Comput. Chem. 43 (16): 1113-1119. (PMC9098685) DOI
- M.D. Polêto and J.A. Lemkul (2022) “Integration of experimental data and use of automated fitting methods in developing protein force fields” Comms. Chem. 5: 38. (PMC8979544) DOI
A full and updated list of publications can be found here.