| TD-DFT absorption spectrum of (poly) threonine in water: A study combining molecular dynamics and quantum mechanics calculations K Mendanha, RC Prado, LBA Oliveira, G Colherinhas Chemical Physics Letters 779, 138876, 2021 | 5 | 2021 |
| Molecular dynamic simulations, GIAO‐NMR and TD‐DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 ≤ N ≤ 6, in water solution K Mendanha, RC Prado, LBA Oliveira, G Colherinhas Journal of Computational Chemistry 42 (5), 344-357, 2021 | 5 | 2021 |
| 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 367, 120498, 2022 | 2 | 2022 |
| Employing molecular dynamics simulations and DFT calculations to elucidate the energetic, structural, and spectroscopic attributes of (poly) valines in water solution RC Prado, K Mendanha, LBA Oliveira, G Colherinhas Chemical Physics Letters 847, 141364, 2024 | | 2024 |
| 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 B, 2024 | | 2024 |
