Quantum–classical simulations of rhodopsin reveal excited-state-population splitting and its effects on quantum efficiency

por Yang, Xuchun, Manathunga, Madushanka, Gozem, Samer, Léonard, Jérémie, Andruniów, Tadeusz, Olivucci, Massimo
Publicado 2022

Engineering the vibrational coherence of vision into a synthetic molecular device

por Gueye, Moussa, Manathunga, Madushanka, Agathangelou, Damianos, Orozco, Yoelvis, Paolino, Marco, Fusi, Stefania, Haacke, Stefan, Olivucci, Massimo, Léonard, Jérémie
Publicado 2018

Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state

por Chatterjee, Gourab, Jha, Ajay, Blanco-Gonzalez, Alejandro, Tiwari, Vandana, Manathunga, Madushanka, Duan, Hong-Guang, Tellkamp, Friedjof, Prokhorenko, Valentyn I., Ferré, Nicolas, Dasgupta, Jyotishman, Olivucci, Massimo, Miller, R. J. Dwayne
Publicado 2022

AmberTools

por Case, David A., Aktulga, Hasan Metin, Belfon, Kellon, Cerutti, David S., Cisneros, G. Andrés, Cruzeiro, Vinícius Wilian D., Forouzesh, Negin, Giese, Timothy J., Götz, Andreas W., Gohlke, Holger, Izadi, Saeed, Kasavajhala, Koushik, Kaymak, Mehmet C., King, Edward, Kurtzman, Tom, Lee, Tai-Sung, Li, Pengfei, Liu, Jian, Luchko, Tyler, Luo, Ray, Manathunga, Madushanka, Machado, Matias R., Nguyen, Hai Minh, O’Hearn, Kurt A., Onufriev, Alexey V., Pan, Feng, Pantano, Sergio, Qi, Ruxi, Rahnamoun, Ali, Risheh, Ali, Schott-Verdugo, Stephan, Shajan, Akhil, Swails, Jason, Wang, Junmei, Wei, Haixin, Wu, Xiongwu, Wu, Yongxian, Zhang, Shi, Zhao, Shiji, Zhu, Qiang, Cheatham, Thomas E., Roe, Daniel R., Roitberg, Adrian, Simmerling, Carlos, York, Darrin M., Nagan, Maria C., Merz, Kenneth M.
Publicado 2023