| Best practices for alchemical free energy calculations [article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living journal of computational molecular science 2 (1), 2020 | 173 | 2020 |
| Escaping atom types in force fields using direct chemical perception DL Mobley, CC Bannan, A Rizzi, CI Bayly, JD Chodera, VT Lim, NM Lim, ... Journal of chemical theory and computation 14 (11), 6076-6092, 2018 | 162 | 2018 |
| Overview of the SAMPL6 host–guest binding affinity prediction challenge A Rizzi, S Murkli, JN McNeill, W Yao, M Sullivan, MK Gilson, MW Chiu, ... Journal of computer-aided molecular design 32 (10), 937-963, 2018 | 132 | 2018 |
| Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia G Minuesa, SK Albanese, W Xie, Y Kazansky, D Worroll, A Chow, ... Nature communications 10 (1), 2691, 2019 | 117 | 2019 |
| Development and benchmarking of open force field v1. 0.0—the parsley small-molecule force field Y Qiu, DGA Smith, S Boothroyd, H Jang, DF Hahn, J Wagner, CC Bannan, ... Journal of chemical theory and computation 17 (10), 6262-6280, 2021 | 115 | 2021 |
| The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... Journal of computer-aided molecular design 34 (5), 601-633, 2020 | 110 | 2020 |
| Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge M Işık, TD Bergazin, T Fox, A Rizzi, JD Chodera, DL Mobley Journal of computer-aided molecular design 34 (4), 335-370, 2020 | 59 | 2020 |
| Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0. 1 DL Mobley, CC Bannan, A Rizzi, CI Bayly, JD Chodera, VT Lim, NM Lim, ... BioRxiv, 286542, 2018 | 39 | 2018 |
| Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions M Işık, AS Rustenburg, A Rizzi, MR Gunner, DL Mobley, JD Chodera Journal of computer-aided molecular design 35 (2), 131-166, 2021 | 34 | 2021 |
| Enhanced-sampling simulations for the estimation of ligand binding kinetics: current status and perspective K Ahmad, A Rizzi, R Capelli, D Mandelli, W Lyu, P Carloni Frontiers in molecular biosciences 9, 899805, 2022 | 30 | 2022 |
| Experimental testing of a semi-autonomous multi-vehicle collision avoidance algorithm at an intersection testbed H Ahn, A Rizzi, A Colombo, D Del Vecchio 2015 IEEE/RSJ International Conference on Intelligent Robots and Systems …, 2015 | 29 | 2015 |
| Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials A Rizzi, P Carloni, M Parrinello The journal of physical chemistry letters 12 (39), 9449-9454, 2021 | 22 | 2021 |
| A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar L Bonati, E Trizio, A Rizzi, M Parrinello The Journal of Chemical Physics 159 (1), 2023 | 17 | 2023 |
| Computational fluorine scanning using free-energy perturbation AD Wade, A Rizzi, Y Wang, DJ Huggins Journal of Chemical Information and Modeling 59 (6), 2776-2784, 2019 | 17 | 2019 |
| Robust supervisors for intersection collision avoidance in the presence of legacy vehicles H Ahn, A Rizzi, A Colombo International Journal of Control, Automation and Systems 18, 384-393, 2020 | 10 | 2020 |
| Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations B Raghavan, M Paulikat, K Ahmad, L Callea, A Rizzi, E Ippoliti, ... Journal of Chemical Information and Modeling 63 (12), 3647-3658, 2023 | 9 | 2023 |
| choderalab/openmmtools: 0.14. 0: exact treatment of alchemical PME electrostatics, water cluster test system, optimizations. http s J Chodera, A Rizzi, L Naden, K Beauchamp, P Grinaway, J Fass, ... doi. org/10.5281/zenod o 11611, 49, 2018 | 7 | 2018 |
| Improving Efficiency and Scalability of Free Energy Calculations through Automatic Protocol Optimization A Rizzi Weill Medical College of Cornell University, 2020 | 4 | 2020 |
| Free energies at QM accuracy from force fields via multimap targeted estimation A Rizzi, P Carloni, M Parrinello Proceedings of the National Academy of Sciences 120 (46), e2304308120, 2023 | 3* | 2023 |
| Analysis and optimization of an experimental apparatus to test active safety systems in vehicles A RIZZI Politecnico di Milano, 2012 | 2 | 2012 |
