Journal Articles

[7] R. Meli, G. M. Morris, P. C. Biggin, Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review, Front. Bioinform., 2:885983 (2022)

[6] R. Meli, A. Anighoro, M. Bodkin, G. M. Morris, P. C. Biggin, Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors, J. Cheminform. 13, 59 (2021)

[5] A. McNutt, P. Francoeur, R. Aggarwal, T. Masuda, R. Meli, M. Ragoza, J. Sunseri, D. R. Koes, GNINA 1.0: Molecular docking with deeplearning, J. Cheminform. 13, 43 (2021)

[4] R. Meli and P. C. Biggin, spyrmsd: symmetry-corrected RMSD calculations in Python, J. Cheminform. 12, 49 (2020)

[3] E. Liberatore, R. Meli and U. Rothlisberger, A Versatile Multiple Time Step Scheme for Efficient Ab Initio Molecular Dynamics Simulations, J. Chem. Theory Comput. 14, 2834-2842 (2018)

[2] R. Meli, G. Miceli and A. Pasquarello, Oxygen DX center in In_0.17Al_0.83N: Nonradiative recombination and persistent photoconductivity, Appl. Phys. Lett. 110, 072101 (2017)

[1] J. Beal, T. Haddock-Angelli, M. Gershater, K. de Mora, M. Lizarazo, J. Hollenhorst, R. Rettberg, iGEM Interlab Study Contributors, Reproducibility of Fluorescent Expression from Engineered Biological Constructs in E. coli, PLoS ONE, 11 (2016)

Preprints

[I] F. Manby, T. Miller, P. Bygrave, F. Ding, T. Dresselhaus, F. Batista-Romero, A. Buccheri, C. Bungey, S. Lee, R. Meli, K. Miyamoto, C. Steinmann, T. Tsuchiya, M. Welborn, T. Wiles, Z. Williams, entos: A Quantum Molecular Simulation Package, ChemRxiv (2019)