| Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variants M Koehler, A Ray, RA Moreira, B Juniku, AB Poma, D Alsteens Nature communications 12 (1), 6977, 2021 | 74 | 2021 |
| Characterization of structural and energetic differences between conformations of the SARS-CoV-2 spike protein RA Moreira, HV Guzman, S Boopathi, JL Baker, AB Poma Materials 13 (23), 5362, 2020 | 68 | 2020 |
| Quantitative determination of mechanical stability in the novel coronavirus spike protein RA Moreira, M Chwastyk, JL Baker, HV Guzman, AB Poma Nanoscale 12 (31), 16409-16413, 2020 | 61 | 2020 |
| Mapping mechanostable pulling geometries of a therapeutic anticalin/CTLA-4 protein complex Z Liu, RA Moreira, A Dujmović, H Liu, B Yang, AB Poma, MA Nash Nano letters 22 (1), 179-187, 2021 | 31 | 2021 |
| GōMartini 3: from large conformational changes in proteins to environmental bias corrections PCT Souza, L Borges-Araújo, C Brasnett, RA Moreira, F Grünewald, ... BioRxiv, 2024.04. 15.589479, 2024 | 15 | 2024 |
| Martini 3 model of cellulose microfibrils: on the route to capture large conformational changes of polysaccharides RA Moreira, SAL Weber, AB Poma Molecules 27 (3), 976, 2022 | 13 | 2022 |
| The Euler characteristic and topological phase transitions in complex systems EC de Amorim Filho, RA Moreira, FAN Santos Journal of Physics: Complexity 3 (2), 025003, 2022 | 10 | 2022 |
| Quantification of molecular orbitals based on projection operators: Methodological development and applications to basicity prediction of organic compounds in the gas phase LS Braga, RA Moreira, DHS Leal, TC Ramalho Chemical Physics Letters 726, 87-92, 2019 | 7 | 2019 |
| Single-Molecule Investigation of the Binding Interface Stability of SARS-CoV-2 Variants with ACE2 A Ray, TT Minh Tran, R Santos Natividade, RA Moreira, JD Simpson, ... ACS Nanoscience Au 4 (2), 136-145, 2024 | 6 | 2024 |
| The G\= oMartini approach: Revisiting the concept of contact maps and the modelling of protein complexes LF Cofas-Vargas, RA Moreira, S Poblete, M Chwastyk, AB Poma arXiv preprint arXiv:2311.08174, 2023 | 5 | 2023 |
| Molecular insight into the self-assembly process of cellulose Iβ microfibril TTM Thu, RA Moreira, SAL Weber, AB Poma International Journal of Molecular Sciences 23 (15), 8505, 2022 | 5 | 2022 |
| Entanglement and Electronic Correlation in Polycyclic Aromatic Molecules RA Moreira, CP de Melo Brazilian Journal of Physics 47, 575-582, 2017 | 3 | 2017 |
| Nanomechanical footprint of SARS-CoV-2 variants in complex with a potent nanobody by molecular simulations LF Cofas-Vargas, GE Olivos-Ramirez, M Chwastyk, RA Moreira, JL Baker, ... Nanoscale 16 (40), 18824-18834, 2024 | 2 | 2024 |
| Optimizing mechanostable anchor points of engineered lipocalin in complex with CTLA-4 Z Liu, RA Moreira, A Dujmović, H Liu, B Yang, AB Poma, MA Nash bioRxiv, 2021.03. 09.434559, 2021 | 2 | 2021 |
| On the separability of the extended molecule: Constructing the best localized molecular orbitals for an organic molecule bridging two model electrodes RA Moreira, CP de Melo The Journal of Chemical Physics 141 (12), 2014 | 2 | 2014 |
| Assessing the Stability of Biological Fibrils by Molecular-Scale Simulations RA Moreira, JL Baker, HV Guzman, AB Poma Computer Simulations of Aggregation of Proteins and Peptides, 357-378, 2022 | 1 | 2022 |
| All atom simulations snapshots and contact maps analysis scripts for SARS-CoV-2002 and SARS-CoV-2 spike proteins with and without ACE2 enzyme RA Moreira, M Chwastyk, JL Baker, HV Guzman, AB Poma Zenodo, 2020 | 1 | 2020 |
| Energy Gaps of Polyradicals from an Effective and Transferable Hamiltonian with through-Bond Interactions RA Moreira Journal of Chemical Theory and Computation 14 (1), 1-8, 2018 | 1 | 2018 |
| Discovering Secondary Protein Structures via Local Euler Curvature RA Moreira, R Braddell, FAN Santos, T Fülöp, M Desroches, ... bioRxiv, 2023.11. 27.568841, 2023 | | 2023 |
| An efficient set-theoretic algorithm for high-order Forman-Ricci curvature DB de Souza, JTS da Cunha, RA Moreira, FAN Santos, S Rodrigues arXiv preprint arXiv:2308.11763, 2023 | | 2023 |
Adolfo Poma, Dr. Hab.Group leader - Multiscale Modelling of Complex Systems at IPPT-PANAdresse e-mail validée de ippt.pan.pl
