Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

por Giese, Timothy J., Chen, Haoyuan, Huang, Ming, York, Darrin M.
Publicado 2014

Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field

por Giese, Timothy J., Huang, Ming, Chen, Haoyuan, York, Darrin M.
Publicado 2014

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

por Giese, Timothy J., Panteva, Maria T., Chen, Haoyuan, York, Darrin M.
Publicado 2014

Multipolar Ewald Methods, 1: Theory, Accuracy, and Performance

por Giese, Timothy J., Panteva, Maria T., Chen, Haoyuan, York, Darrin M.
Publicado 2014

Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods

por Huang, Ming, Giese, Timothy J., Lee, Tai-Sung, York, Darrin M.
Publicado 2014

Evidence for the Role of Active Site Residues in the Hairpin Ribozyme from Molecular Simulations along the Reaction Path

por Heldenbrand, Hugh, Janowski, Pawel A., Giambaşu, George, Giese, Timothy J., Wedekind, Joseph E., York, Darrin M.
Publicado 2014

Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology

por McCarthy, Erika, Ekesan, Şölen, Giese, Timothy J, Wilson, Timothy J, Deng, Jie, Huang, Lin, Lilley, David M J, York, Darrin M
Publicado 2023

Confluence of Theory and Experiment Reveal the Catalytic Mechanism of the Varkud Satellite Ribozyme

por Ganguly, Abir, Weissman, Benjamin P., Giese, Timothy J., Li, Nan-Sheng, Hoshika, Shuichi, Rao, Saieesh, Benner, Steven A., Piccirilli, Joseph A., York, Darrin M.
Publicado 2020

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