CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol
Vankayala, Sai L., Warrensford, Luke C., Pittman, Amanda R., Pollard, Benjamin C., Kearns, Fiona L., Larkin, Joseph D., Woodcock, H. Lee
Published in Journal of computational chemistry (15.01.2022)
Published in Journal of computational chemistry (15.01.2022)
Get full text
Journal Article
Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV‑2 3CLpro Enzyme
Avalon, Nicole E., Nafie, Jordan, De Marco Verissimo, Carolina, Warrensford, Luke C., Dietrick, Sarah G., Pittman, Amanda R., Young, Ryan M., Kearns, Fiona L., Smalley, Tracess, Binning, Jennifer M., Dalton, John P., Johnson, Mark P., Woodcock, H. Lee, Allcock, A. Louise, Baker, Bill J.
Published in Journal of natural products (Washington, D.C.) (27.05.2022)
Published in Journal of natural products (Washington, D.C.) (27.05.2022)
Get full text
Journal Article
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
Hudson, Phillip S., Aviat, Félix, Meana-Pañeda, Rubén, Warrensford, Luke, Pollard, Benjamin C., Prasad, Samarjeet, Jones, Michael R., Woodcock, H. Lee, Brooks, Bernard R.
Published in Journal of computer-aided molecular design (01.04.2022)
Published in Journal of computer-aided molecular design (01.04.2022)
Get full text
Journal Article
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Hwang, Wonmuk, Austin, Steven L., Blondel, Arnaud, Boittier, Eric D., Boresch, Stefan, Buck, Matthias, Buckner, Joshua, Caflisch, Amedeo, Chang, Hao-Ting, Cheng, Xi, Choi, Yeol Kyo, Chu, Jhih-Wei, Crowley, Michael F., Cui, Qiang, Damjanovic, Ana, Deng, Yuqing, Devereux, Mike, Ding, Xinqiang, Feig, Michael F., Gao, Jiali, Glowacki, David R., Gonzales, James E., Hamaneh, Mehdi Bagerhi, Harder, Edward D., Hayes, Ryan L., Huang, Jing, Huang, Yandong, Hudson, Phillip S., Im, Wonpil, Islam, Shahidul M., Jiang, Wei, Jones, Michael R., Käser, Silvan, Kearns, Fiona L., Kern, Nathan R., Klauda, Jeffery B., Lazaridis, Themis, Lee, Jinhyuk, Lemkul, Justin A., Liu, Xiaorong, Luo, Yun, MacKerell, Alexander D., Major, Dan T., Meuwly, Markus, Nam, Kwangho, Nilsson, Lennart, Ovchinnikov, Victor, Paci, Emanuele, Park, Soohyung, Pastor, Richard W., Pittman, Amanda R., Post, Carol Beth, Prasad, Samarjeet, Pu, Jingzhi, Qi, Yifei, Rathinavelan, Thenmalarchelvi, Roe, Daniel R., Roux, Benoit, Rowley, Christopher N., Shen, Jana, Simmonett, Andrew C., Sodt, Alexander J., Töpfer, Kai, Upadhyay, Meenu, van der Vaart, Arjan, Vazquez-Salazar, Luis Itza, Venable, Richard M., Warrensford, Luke C., Woodcock, H. Lee, Wu, Yujin, Brooks, Charles L., Brooks, Bernard R., Karplus, Martin
Published in The journal of physical chemistry. B (20.09.2024)
Published in The journal of physical chemistry. B (20.09.2024)
Get full text
Journal Article