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Madushanka Manathunga

Showing results (1-10 of 23) with videos related to

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The Journal of Physical Chemistry Letters|October 19, 2018
Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all- trans Chromophore AnaloguesMadushanka Manathunga, Xuchun Yang, Massimo Olivucci
Current Opinion in Structural Biology|July 2, 2022
Computer-aided drug design, quantum-mechanical methods for biological problemsMadushanka Manathunga, Andreas W Götz, Kenneth M Merz
The Journal of Physical Chemistry Letters|October 6, 2017
Impact of Electronic State Mixing on the Photoisomerization Time Scale of the Retinal ChromophoreMadushanka Manathunga, Xuchun Yang, Yoelvis Orozco-Gonzalez, et al.
Nature Communications|April 25, 2024
Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiencyAlejandro Blanco-Gonzalez, Madushanka Manathunga, Xuchun Yang, et al.
Journal of Chemical Theory and Computation|October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry OptimizersAkhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.
Journal of Chemical Information and Modeling|January 31, 2023
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing UnitsMadushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, et al.
Journal of Chemical Information and Modeling|April 29, 2021
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICKVinícius Wilian D Cruzeiro, Madushanka Manathunga, Kenneth M Merz, et al.
Nature Chemistry|March 4, 2022
Quantum-classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiencyXuchun Yang, Madushanka Manathunga, Samer Gozem, et al.
Journal of Chemical Theory and Computation|June 9, 2020
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel ProgramMadushanka Manathunga, Yipu Miao, Dawei Mu, et al.
Journal of Chemical Information and Modeling|April 24, 2025
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal CutinasePietro Vidossich, Madushanka Manathunga, Andreas W Götz, et al.
Pageof 3

Showing results (1-10 of 23) with videos related to

Sort By:
Pageof 3
The Journal of Physical Chemistry Letters|October 19, 2018
Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all- trans Chromophore AnaloguesMadushanka Manathunga, Xuchun Yang, Massimo Olivucci
Current Opinion in Structural Biology|July 2, 2022
Computer-aided drug design, quantum-mechanical methods for biological problemsMadushanka Manathunga, Andreas W Götz, Kenneth M Merz
The Journal of Physical Chemistry Letters|October 6, 2017
Impact of Electronic State Mixing on the Photoisomerization Time Scale of the Retinal ChromophoreMadushanka Manathunga, Xuchun Yang, Yoelvis Orozco-Gonzalez, et al.
Nature Communications|April 25, 2024
Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiencyAlejandro Blanco-Gonzalez, Madushanka Manathunga, Xuchun Yang, et al.
Journal of Chemical Theory and Computation|October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry OptimizersAkhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.
Journal of Chemical Information and Modeling|January 31, 2023
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing UnitsMadushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, et al.
Journal of Chemical Information and Modeling|April 29, 2021
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICKVinícius Wilian D Cruzeiro, Madushanka Manathunga, Kenneth M Merz, et al.
Nature Chemistry|March 4, 2022
Quantum-classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiencyXuchun Yang, Madushanka Manathunga, Samer Gozem, et al.
Journal of Chemical Theory and Computation|June 9, 2020
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel ProgramMadushanka Manathunga, Yipu Miao, Dawei Mu, et al.
Journal of Chemical Information and Modeling|April 24, 2025
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal CutinasePietro Vidossich, Madushanka Manathunga, Andreas W Götz, et al.
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