Exploring How System Dimensions and Periodic Boundary Conditions Influence the Molecular Dynamics Simulation of A6H Peptide Self-Assembly Nanostructures
K Mendanha, G Colherinhas - The Journal of Physical Chemistry …, 2024 - ACS Publications
This work presents a study on the effects of periodic boundary conditions (PBC) on the
energetic/structural properties and hydrogen bond dynamics (HB) using molecular dynamics …
energetic/structural properties and hydrogen bond dynamics (HB) using molecular dynamics …
EF4K bola-amphiphilic peptide nanomembrane: structural, energetic and dynamic properties using molecular dynamics
ER de Sousa, DX de Andrade, G Colherinhas - Journal of Molecular …, 2022 - Elsevier
In this work, we developed a theoretical study on peptide membranes formed by the EF 4 K
amino acid sequence. The experimentally proven membrane structure was used as a basis …
amino acid sequence. The experimentally proven membrane structure was used as a basis …
Dynamic interactions of negatively charged gold nanoparticles (AuNPs) in aqueous environments with different ionic compositions
E Coelho, D Xavier, A Almeida… - Journal of Molecular …, 2024 - Elsevier
This study provides a comprehensive analysis of the interactions between negatively
charged gold nanoparticles (Au) 144 (SRCOO 1−) 60 and both divalent (Mg 2+, Ca 2+) and …
charged gold nanoparticles (Au) 144 (SRCOO 1−) 60 and both divalent (Mg 2+, Ca 2+) and …
Effects of Coulomb and vdW modifiers on hydrogen-bonds, energy and structural properties of peptide nanomembranes: A study by Molecular Dynamics simulations
AR de Almeida, G Colherinhas… - Journal of Molecular …, 2023 - Elsevier
In this study, four independent Molecular Dynamics simulations were conducted to evaluate
how the calculation method of Coulomb and van der Waals (vdW) interactions (Cut-off or …
how the calculation method of Coulomb and van der Waals (vdW) interactions (Cut-off or …
Modeling, energetic and structural analysis of peptide membranes formed by arginine and phenylalanine (R2F4R2) using fully atomistic molecular dynamics
K Mendanha, LBA Oliveira, G Colherinhas - Journal of Molecular Liquids, 2022 - Elsevier
The use of computational resources for modeling organic nanostructures from peptides has
an incredible potential to elucidate fundamental characteristics that guide molecular …
an incredible potential to elucidate fundamental characteristics that guide molecular …
On the influence of increasing the concentration of Au144 (SRCOO1-) 60 nanoparticles in water/Na1+ solution using molecular dynamics simulations
GP Bordoni, G Colherinhas - Journal of Molecular Liquids, 2022 - Elsevier
We performed molecular dynamics (MD) simulations in order to evaluate the effects of
increasing the concentration of functionalized gold nanoparticles (AuNP), Au 144 (SC 11 H …
increasing the concentration of functionalized gold nanoparticles (AuNP), Au 144 (SC 11 H …
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture
H Xu, Y Xiao, G Yu, Z He, Z Hai - Computational Materials Science, 2024 - Elsevier
Carbon capture technology can directly reduce the emission of CO 2. Due to its advantages
in low operating cost and fewer requirements on the installation environment, membrane …
in low operating cost and fewer requirements on the installation environment, membrane …