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Madushanka Manathunga

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 15

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

The journal of physical chemistry letters

Nature chemistry

Michigan State University

Bowling Green State University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Michigan State University Jan 2o 2019

United States

Research Associate :: Department of Chemistry

Education History

Bowling Green State University Aug 15o 2013

United States

PHD :: Center for Photochemical Sciences

Publications

Madushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, Kenneth M Merz
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. Journal of chemical information and modeling 63 (3) (2023)
David A Case, Hasan Metin Aktulga, Kellon Belfon, David S Cerutti, Gerardo Andrés Cisneros, Vinícius Wilian D Cruzeiro, Negin Forouzesh, Timothy J Giese, Andreas W Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet C Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matías R Machado, Hai Minh Nguyen, Kurt A O'Hearn, Alexey V Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E Cheatham, Daniel R Roe, Adrian E Roitberg, Carlos L Simmerling, Darrin M York, Maria C Nagan, Kenneth M Merz
AmberTools. Journal of chemical information and modeling (2023)
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, Kenneth M Merz
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. Journal of chemical information and modeling 63 (3) (2023)
Akhil Shajan, Madushanka Manathunga, Andreas W Götz, Kenneth M Merz
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers. Journal of chemical theory and computation (2023)
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, Kenneth M Merz
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. Journal of chemical information and modeling 63 (3) (2023)
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, Kenneth M Merz
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units. Journal of chemical information and modeling (2023)
Xuchun Yang, Madushanka Manathunga, Samer Gozem, Jérémie Léonard, Tadeusz Andruniów, Massimo Olivucci
Quantum-classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency. Nature chemistry 14 (4) (2022)
Madushanka Manathunga, Chi Jin, Vinícius Wilian D Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M Merz, Andreas W Götz
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program. Journal of chemical theory and computation 17 (7) (2021)
Marco Paolino, Tommaso Giovannini, Madushanka Manathunga, Loredana Latterini, Giulia Zampini, Robin Pierron, Jérémie Léonard, Stefania Fusi, Gianluca Giorgi, Germano Giuliani, Andrea Cappelli, Chiara Cappelli, Massimo Olivucci
On the Transition from a Biomimetic Molecular Switch to a Rotary Molecular Motor. The journal of physical chemistry letters 12 (16) (2021)
Dmitrii M Nikolaev, Madushanka Manathunga, Yoelvis Orozco-Gonzalez, Andrey A Shtyrov, Yansel Omar Guerrero Martínez, Samer Gozem, Mikhail N Ryazantsev, Kaline Coutinho, Sylvio Canuto, Massimo Olivucci
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 17 (9) (2021)
Vinícius Wilian D Cruzeiro, Madushanka Manathunga, Kenneth M Merz, Andreas W Götz
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK. Journal of chemical information and modeling 61 (5) (2021)
Ali Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, Andreas W Götz, Adri C T van Duin, Kenneth M Merz, Hasan Metin Aktulga
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations. Journal of chemical theory and computation 16 (12) (2020)
Madushanka Manathunga, Adam J Jenkins, Yoelvis Orozco-Gonzalez, Alireza Ghanbarpour, Babak Borhan, James H Geiger, Delmar S Larsen, Massimo Olivucci
Computational and Spectroscopic Characterization of the Photocycle of an Artificial Rhodopsin. The journal of physical chemistry letters 11 (11) (2020)
Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas W Götz, Kenneth M Merz
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program. Journal of chemical theory and computation 16 (7) (2020)
Madushanka Manathunga, Xuchun Yang, Massimo Olivucci
Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all- trans Chromophore Analogues. The journal of physical chemistry letters 9 (21) (2018)

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Publication Activity (10 Years)

Top Topics

Top Venues

Madushanka Manathunga