UNDER CONSTRUCTION!
Projects
Enzyme engineering and plastic biorecycling
Our research employs simulations to explore the molecular forces driving enzyme catalysis of plastics. We rely on electrostatic properties such as dipole moments and electric fields to investigate how enzymes modulate their substrates. Our aim is to improve protein-plastic interactions and enzyme activity, contributing to the development of more sustainable biorecycling technologies aligned with the United Nations Sustainable Development Goals.
Force field development for plastic polymers
We develop additive and polarizable force field parameters for plastic polymers to study protein-polymer interactions. Our goal is to leverage computational methods to advance biorecycling technologies, fostering sustainable practices and promoting a true circular economy for plastics.
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](https://dx.doi.org/10.26434/chemrxiv-2024-dwhb8)
* 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](https://dx.doi.org/10.1021/acs.jcim.3c01305)
* M.D. Polêto and J.A. Lemkul (2022) "TUPÃ: Electric field analyses for molecular simulations" J. Comput. Chem. 43 (16): 1113-1119. (PMC9098685) [DOI](https://dx.doi.org/10.1002/jcc.26873)
* 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](https://doi.org/10.1038/s42004-022-00653-z)
* 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](https://dx.doi.org/10.1021/acs.jcim.3c01305)
* M.D. Polêto and J.A. Lemkul (2022) "TUPÃ: Electric field analyses for molecular simulations" J. Comput. Chem. 43 (16): 1113-1119. (PMC9098685) [DOI](https://dx.doi.org/10.1002/jcc.26873)
* 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](https://doi.org/10.1038/s42004-022-00653-z)
A full and updated list of publications can be found here.