Reproducibility of Fluorescent Expression from Engineered Biological Constructs in E. coli J Beal, T Haddock-Angelli, M Gershater, K De Mora, M Lizarazo, ... PloS one 11 (3), e0150182, 2016 | 50 | 2016 |
GNINA 1.0: Molecular Docking with Deep Learning A McNutt, P Francoeur, R Aggarwal, T Masuda, R Meli, M Ragoza, ... Journal of Cheminformatics 13 (43), 2021 | 30 | 2021 |
entos: A quantum molecular simulation package F Manby, T Miller, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ... | 24 | 2019 |
A Versatile Multiple Time Step Scheme for Efficient Ab Initio Molecular Dynamics Simulations E Liberatore, R Meli, U Rothlisberger Journal of Chemical Theory and Computation, 2018 | 21 | 2018 |
spyrmsd: symmetry-corrected RMSD calculations in Python R Meli, PC Biggin Journal of cheminformatics 12 (1), 1-7, 2020 | 10 | 2020 |
Learning protein-ligand binding affinity with atomic environment vectors R Meli, A Anighoro, MJ Bodkin, GM Morris, PC Biggin Journal of Cheminformatics 13 (1), 1-19, 2021 | 5 | 2021 |
Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity R Meli, G Miceli, A Pasquarello Applied Physics Letters 110 (7), 072101, 2017 | 2 | 2017 |