Madushanka Manathunga
Affiliations: | Michigan State University, East Lansing, MI |
Area:
theoretical chemistryGoogle:
"Madushanka Manathunga"Mean distance: (not calculated yet)
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Publications
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| Manathunga M, Aktulga HM, Götz AW, et al. (2023) Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. Journal of Chemical Information and Modeling |
| Chatterjee G, Jha A, Blanco-Gonzalez A, et al. (2022) Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state. Chemical Science. 13: 9392-9400 |
| Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, et al. (2021) 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 |
| Cruzeiro VWD, Manathunga M, Merz KM, et al. (2021) Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. Journal of Chemical Information and Modeling. 61: 2109-2115 |
| Manathunga M, Miao Y, Mu D, et al. (2020) Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program. Journal of Chemical Theory and Computation |
| Manathunga M, Jenkins AJ, Orozco-Gonzalez Y, et al. (2020) Computational and Spectroscopic Characterization of the Photocycle of an Artificial Rhodopsin. The Journal of Physical Chemistry Letters |
| Manathunga M, Yang X, Olivucci M. (2018) Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all-trans Chromophore Analogues. The Journal of Physical Chemistry Letters |
| Gueye M, Manathunga M, Agathangelou D, et al. (2018) Engineering the vibrational coherence of vision into a synthetic molecular device. Nature Communications. 9: 313 |
| Orozco-Gonzalez Y, Manathunga M, Marín MDC, et al. (2017) An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation |
| Manathunga M, Yang X, Orozco-Gonzalez Y, et al. (2017) Impact of Electronic State Mixing on the Photoisomerization Timescale of the Retinal Chromophore. The Journal of Physical Chemistry Letters |