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Mendanha, Karinna, Colherinhas, Guilherme (2024) Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures. The Journal of Physical Chemistry B, 128 (28) 6853-6865 doi:10.1021/acs.jpcb.4c03043

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Reference TypeJournal (article/letter/editorial)
TitleExploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures
JournalThe Journal of Physical Chemistry B
AuthorsMendanha, KarinnaAuthor
Colherinhas, GuilhermeAuthor
Year2024 (July 18)Volume128
Page(s)6853-6865Issue28
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.4c03043Search in ResearchGate
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Mindat Ref. ID17502962Long-form Identifiermindat:1:5:17502962:6
GUID0
Full ReferenceMendanha, Karinna, Colherinhas, Guilherme (2024) Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures. The Journal of Physical Chemistry B, 128 (28) 6853-6865 doi:10.1021/acs.jpcb.4c03043
Plain TextMendanha, Karinna, Colherinhas, Guilherme (2024) Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures. The Journal of Physical Chemistry B, 128 (28) 6853-6865 doi:10.1021/acs.jpcb.4c03043
In(2024, July) The Journal of Physical Chemistry B Vol. 128 (28) American Chemical Society (ACS)

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Colherinhas, Guilherme, Fileti, Eudes (2014) Molecular Dynamics Study of Surfactant-Like Peptide Based Nanostructures. The Journal of Physical Chemistry B, 118 (42). 12215-12222 doi:10.1021/jp5082593
Mendanha, Karinna, Prado, Richard C., Oliveira, Leonardo B.A., Colherinhas, Guilherme (2021) TD-DFT absorption spectrum of (poly)threonine in water: A study combining molecular dynamics and quantum mechanics calculations. Chemical Physics Letters, 779. 138876pp. doi:10.1016/j.cplett.2021.138876
Chauhan, Akshay, Chaudhury, Srabanti (2024) Multivalent Salt-Induced Self-Assembly of Amphiphilic Polyelectrolytes of Different Charge Fractions: A Coarse-Grained Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B, 128 (8) 2037-2044 doi:10.1021/acs.jpcb.3c07886
Paul, Srijita, Biswas, Parbati (2024) Molecular Dynamics Simulation Study of the Self-Assembly of Tau-Derived PHF6 and Its Inhibition by Oleuropein Aglycone from Extra Virgin Olive Oil. The Journal of Physical Chemistry B, 128 (23) 5630-5641 doi:10.1021/acs.jpcb.4c02393
Kasahara, Kota, Sakuraba, Shun, Fukuda, Ikuo (2018) Enhanced Sampling of Molecular Dynamics Simulations of a Polyalanine Octapeptide: Effects of the Periodic Boundary Conditions on Peptide Conformation. The Journal of Physical Chemistry B, 122 (9). 2495-2503 doi:10.1021/acs.jpcb.7b10830
Pipertzis, Achilleas, Chroni, Angeliki, Pispas, Stergios, Swenson, Jan (2024) Molecular Dynamics and Self-Assembly in Double Hydrophilic Block and Random Copolymers. The Journal of Physical Chemistry B, 128 (45). doi:10.1021/acs.jpcb.4c05398
Mendanha, Karinna, Prado, Richard Costa, Oliveira, Leonardo Bruno Assis, Colherinhas, Guilherme (2021) Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine ( ILE ) N , 1 ≤  N  ≤ 6, in water solution. Journal of Computational Chemistry, 42 (5) 344-357 doi:10.1002/jcc.26460
X. de Andrade, Douglas, Colherinhas, Guilherme (2023) Polar Zipper on a Peptide Nanomembrane: A Characterization by Potential of Mean Force. The Journal of Physical Chemistry B, 127 (1) 228-235 doi:10.1021/acs.jpcb.2c07135
Mitra, Anandita, Roy, Rituparna, Paul, Sandip (2024) Modulating the Self-Assembly of a Camptothecin Prodrug with Paclitaxel for Anticancer Combination Therapy: A Molecular Dynamics Approach. The Journal of Physical Chemistry B, 128 (44). doi:10.1021/acs.jpcb.4c04798
Colherinhas, Guilherme, Fileti, Eudes (2014) Molecular Description of Surfactant-like Peptide Based Membranes. The Journal of Physical Chemistry C, 118 (18). 9598-9603 doi:10.1021/jp502420x
Nilsson, Bradley L., Celebi Torabfam, Gizem, Dias, Cristiano L. (2024) Peptide Self-Assembly into Amyloid Fibrils: Unbiased All-Atom Simulations. The Journal of Physical Chemistry B, 128 (14) 3320-3328 doi:10.1021/acs.jpcb.3c07861
 
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