| Year |
Citation |
Score |
| 2024 |
Blanco-Gonzalez A, Manathunga M, Yang X, Olivucci M. Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency. Nature Communications. 15: 3499. PMID 38664371 DOI: 10.1038/s41467-024-47477-0 |
0.3 |
|
| 2023 |
Manathunga M, Aktulga HM, Götz AW, Merz KM. Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. Journal of Chemical Information and Modeling. PMID 36720086 DOI: 10.1021/acs.jcim.2c01505 |
0.324 |
|
| 2022 |
Chatterjee G, Jha A, Blanco-Gonzalez A, Tiwari V, Manathunga M, Duan HG, Tellkamp F, Prokhorenko VI, Ferré N, Dasgupta J, Olivucci M, Miller RJD. Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state. Chemical Science. 13: 9392-9400. PMID 36093002 DOI: 10.1039/d2sc02133a |
0.332 |
|
| 2021 |
Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Guerrero Martínez YO, Gozem S, Ryazantsev MN, Coutinho K, Canuto S, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation. PMID 34379429 DOI: 10.1021/acs.jctc.1c00221 |
0.374 |
|
| 2021 |
Cruzeiro VWD, Manathunga M, Merz KM, Götz AW. Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. Journal of Chemical Information and Modeling. 61: 2109-2115. PMID 33913331 DOI: 10.1021/acs.jcim.1c00169 |
0.309 |
|
| 2020 |
Manathunga M, Miao Y, Mu D, Götz AW, Merz KM. Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program. Journal of Chemical Theory and Computation. PMID 32511916 DOI: 10.1021/Acs.Jctc.0C00290 |
0.318 |
|
| 2020 |
Manathunga M, Jenkins AJ, Orozco-Gonzalez Y, Ghanbarpour A, Borhan B, Geiger JH, Larsen DS, Olivucci M. Computational and Spectroscopic Characterization of the Photocycle of an Artificial Rhodopsin. The Journal of Physical Chemistry Letters. PMID 32374610 DOI: 10.1021/Acs.Jpclett.0C00751 |
0.367 |
|
| 2018 |
Manathunga M, Yang X, Olivucci M. Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all-trans Chromophore Analogues. The Journal of Physical Chemistry Letters. PMID 30336038 DOI: 10.1021/Acs.Jpclett.8B02550 |
0.379 |
|
| 2018 |
Gueye M, Manathunga M, Agathangelou D, Orozco Y, Paolino M, Fusi S, Haacke S, Olivucci M, Léonard J. Engineering the vibrational coherence of vision into a synthetic molecular device. Nature Communications. 9: 313. PMID 29358689 DOI: 10.1038/S41467-017-02668-W |
0.407 |
|
| 2017 |
Orozco-Gonzalez Y, Manathunga M, Marín MDC, Agathangelou D, Jung KH, Melaccio F, Ferré N, Haacke S, Coutinho K, Canuto S, Olivucci M. An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation. PMID 29112449 DOI: 10.1021/Acs.Jctc.7B00860 |
0.342 |
|
| 2017 |
Manathunga M, Yang X, Orozco-Gonzalez Y, Olivucci M. Impact of Electronic State Mixing on the Photoisomerization Timescale of the Retinal Chromophore. The Journal of Physical Chemistry Letters. PMID 28981285 DOI: 10.1021/Acs.Jpclett.7B02344 |
0.398 |
|
| 2016 |
Paolino M, Gueye M, Pieri E, Manathunga M, Fusi S, Latterini L, Pannacci D, Filatov M, Léonard J, Olivucci M, Cappelli A. Design, Synthesis and Dynamics of a GFP Fluorophore Mimic with an Ultrafast Switching Function. Journal of the American Chemical Society. PMID 27322488 DOI: 10.1021/Jacs.5B10812 |
0.344 |
|
| 2015 |
Manathunga M, Yang X, Luk HL, Gozem S, Frutos LM, Valentini A, Ferré N, Olivucci M. Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores. Journal of Chemical Theory and Computation. PMID 26640959 DOI: 10.1021/Acs.Jctc.5B00945 |
0.397 |
|
| Show low-probability matches. |