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Polêto, Marcelo D.
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1

Structural Dynamics of the Methyl-Coenzyme M Reductase Acti..:

Polêto, Marcelo D. ; Allen, Kylie D. ; Lemkul, Justin A.
Biochemistry.  63 (2024)  14 - p. 1783-1794 , 2024
Link: https://doi.org/10.1021/..
 
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2

Optimizing PET biorecycling solutions through electronicall..:

Polêto, Marcelo D. ; Lemkul, Justin A.
Biophysical Journal.  123 (2024)  3 - p. 137a , 2024
Link: https://doi.org/10.1016/..
 
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3

Comparing enhanced sampling strategies to study reversible ..:

Farrokhpoor, Sam ; Michel, Haley ; Polêto, Marcelo D..
Biophysical Journal.  123 (2024)  3 - p. 423a , 2024
Link: https://doi.org/10.1016/..
 
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4

Differences in Conformational Sampling and Intrinsic Electr..:

Polêto, Marcelo D. ; Lemkul, Justin A.
Journal of Chemical Information and Modeling.  63 (2023)  21 - p. 6851-6862 , 2023
Link: https://doi.org/10.1021/..
 
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5

Active-site electronic properties and conformational dynami..:

Polêto, Marcelo D. ; Lemkul, Justin A.
Biophysical Journal.  122 (2023)  3 - p. 446a , 2023
Link: https://doi.org/10.1016/..
 
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6

Monomeric and dimeric states of human ZO1-PDZ2 are function..:

Giacon, Noah ; Lo Cascio, Ettore ; Davidson, Darcy S....
Computational and Structural Biotechnology Journal.  21 (2023)  - p. 3259-3271 , 2023
Link: https://doi.org/10.1016/..
 
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7

TUPÃ: Electric field analyses for molecular simulations:

Polêto, Marcelo D. ; Lemkul, Justin A.
Journal of Computational Chemistry.  43 (2022)  16 - p. 1113-1119 , 2022
Link: https://doi.org/10.1002/..
 
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8

Integration of experimental data and use of automated fitti..:

Polêto, Marcelo D. ; Lemkul, Justin A.
Communications Chemistry.  5 (2022)  1 - p. , 2022
Link: https://doi.org/10.1038/..
 
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9

Making it Rain: Cloud-Based Molecular Simulations for Every..:

Arantes, Pablo R. ; Polêto, Marcelo D. ; Pedebos, Conrado.
Journal of Chemical Information and Modeling.  61 (2021)  10 - p. 4852-4856 , 2021
Link: https://doi.org/10.1021/..
 
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10

Rotational Profiler: A Fast, Automated, and Interactive Ser..:

Rusu, Victor H. ; Santos, Denys E. S. ; Poleto, Marcelo D....
Journal of Chemical Information and Modeling.  60 (2020)  12 - p. 5923-5927 , 2020
Link: https://doi.org/10.1021/..
 
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11

Discovery of novel West Nile Virus protease inhibitor based..:

de Oliveira, André S. ; Gazolla, Poliana A. R. ; Oliveira, Ana Flávia C. da S....
PLOS ONE.  14 (2019)  9 - p. e0223017 , 2019
Link: https://doi.org/10.1371/..
 
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12

Development of GROMOS-Compatible Parameter Set for Simulati..:

Arantes, Pablo R. ; Polêto, Marcelo D. ; John, Elisa B. O....
The Journal of Physical Chemistry B.  123 (2019)  5 - p. 994-1008 , 2019
Link: https://doi.org/10.1021/..
 
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13

Role of structural ions on the dynamics of the Pseudomonas ..:

Polêto, Marcelo D. ; Alves, Maura P. ; Ligabue-Braun, Rodrigo..
Food Chemistry.  286 (2019)  - p. 309-315 , 2019
Link: https://doi.org/10.1016/..
 
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14

The Lazy Life of Lipid-Linked Oligosaccharides in All Life ..:

Arantes, Pablo R. ; Pedebos, Conrado ; Polêto, Marcelo D...
Journal of Chemical Information and Modeling.  60 (2019)  2 - p. 631-643 , 2019
Link: https://doi.org/10.1021/..
 
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15

Eine ungewöhnliche intramolekulare Halogenbindung führt zu ..:

Tesch, Roberta ; Becker, Christian ; Müller, Matthias Philipp...
Angewandte Chemie.  130 (2018)  31 - p. 10120-10126 , 2018
Link: https://doi.org/10.1002/..
 
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