| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 5634 | 2021 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023 | 320 | 2023 |
| Probing the photodynamics of rhodopsins with reduced retinal chromophores M Manathunga, X Yang, HL Luk, S Gozem, LM Frutos, A Valentini, ... Journal of Chemical Theory and Computation 12 (2), 839-850, 2016 | 54 | 2016 |
| Engineering the vibrational coherence of vision into a synthetic molecular device M Gueye, M Manathunga, D Agathangelou, Y Orozco, M Paolino, S Fusi, ... Nature communications 9 (1), 313, 2018 | 50 | 2018 |
| Design, synthesis, and dynamics of a green fluorescent protein fluorophore mimic with an ultrafast switching function M Paolino, M Gueye, E Pieri, M Manathunga, S Fusi, A Cappelli, ... Journal of the American Chemical Society 138 (31), 9807-9825, 2016 | 50 | 2016 |
| An average solvent electrostatic configuration protocol for Qm/mm free energy optimization: Implementation and application to rhodopsin systems Y Orozco-Gonzalez, M Manathunga, MDC Marín, D Agathangelou, ... Journal of chemical theory and computation 13 (12), 6391-6404, 2017 | 41 | 2017 |
| Parallel implementation of density functional theory methods in the quantum interaction computational kernel program M Manathunga, Y Miao, D Mu, AW Götz, KM Merz Jr Journal of Chemical Theory and Computation 16 (7), 4315-4326, 2020 | 40 | 2020 |
| Impact of electronic state mixing on the photoisomerization time scale of the retinal chromophore M Manathunga, X Yang, Y Orozco-Gonzalez, M Olivucci The Journal of Physical Chemistry Letters 8 (20), 5222-5227, 2017 | 36 | 2017 |
| Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency X Yang, M Manathunga, S Gozem, J Léonard, T Andruniów, M Olivucci Nature chemistry 14 (4), 441-449, 2022 | 35 | 2022 |
| Open-source multi-GPU-accelerated QM/MM simulations with AMBER and QUICK VWD Cruzeiro, M Manathunga, KM Merz Jr, AW Götz Journal of Chemical Information and Modeling 61 (5), 2109-2115, 2021 | 34 | 2021 |
| Harnessing the power of multi-GPU acceleration into the quantum interaction computational kernel program M Manathunga, C Jin, VWD Cruzeiro, Y Miao, D Mu, K Arumugam, ... Journal of Chemical Theory and Computation 17 (7), 3955-3966, 2021 | 28 | 2021 |
| Quantum mechanics/molecular mechanics simulations on NVIDIA and AMD graphics processing units M Manathunga, HM Aktulga, AW Götz, KM Merz Jr Journal of Chemical Information and Modeling 63 (3), 711-717, 2023 | 27 | 2023 |
| ReaxFF/AMBER—a framework for hybrid reactive/nonreactive force field molecular dynamics simulations A Rahnamoun, MC Kaymak, M Manathunga, AW Götz, ACT Van Duin, ... Journal of chemical theory and computation 16 (12), 7645-7654, 2020 | 26 | 2020 |
| Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all-trans Chromophore Analogues M Manathunga, X Yang, M Olivucci The journal of physical chemistry letters 9 (21), 6350-6355, 2018 | 24 | 2018 |
| Computer-aided drug design, quantum-mechanical methods for biological problems M Manathunga, AW Götz, KM Merz Jr Current Opinion in Structural Biology 75, 102417, 2022 | 19 | 2022 |
| On the transition from a biomimetic molecular switch to a rotary molecular motor M Paolino, T Giovannini, M Manathunga, L Latterini, G Zampini, R Pierron, ... The Journal of Physical Chemistry Letters 12 (16), 3875-3884, 2021 | 18 | 2021 |
| Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin … DM Nikolaev, M Manathunga, Y Orozco-Gonzalez, AA Shtyrov, ... Journal of Chemical Theory and Computation 17 (9), 5885-5895, 2021 | 8 | 2021 |
| Computational and spectroscopic characterization of the photocycle of an artificial rhodopsin M Manathunga, AJ Jenkins, Y Orozco-Gonzalez, A Ghanbarpour, ... The journal of physical chemistry letters 11 (11), 4245-4252, 2020 | 8 | 2020 |
| Geometry optimization: A comparison of different open-source geometry optimizers A Shajan, M Manathunga, AW Götz, KM Merz Jr Journal of Chemical Theory and Computation 19 (21), 7533-7541, 2023 | 6 | 2023 |
| Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state G Chatterjee, A Jha, A Blanco-Gonzalez, V Tiwari, M Manathunga, ... Chemical Science 13 (32), 9392-9400, 2022 | 4 | 2022 |
MASSIMO OLIVUCCIUniversity of Siena and Bowling Green State UniversityVerified email at unisi.it
