Not logged in Share Save
MHC-Fine: Fine-tuned AlphaFold for precise MHC-peptide complex prediction Glukhov, Ernest; Kalitin, Dmytro; Stepanenko, Darya; Zhu, Yimin; Nguyen, Thu; Jones, George; Patsahan, Taras; Simmerling, Carlos; Mitchell, Julie C.; Vajda, Sandor; Dill, Ken A.; Padhorny, Dzmitry; Kozakov, Dima Share Save
Share Save
Accurately Modeling RNA Stem-Loops in an Implicit Solvent Environment Linzer, Jason T.; Aminov, Ethan; Abdullah, Aalim S.; Kirkup, Colleen E.; Diaz Ventura, Rebeca I.; Bijoor, Vinay R.; Jung, Jiyun; Huang, Sophie; Tse, Chi Gee; Toucet, Emily Alvarez; Onghai, Hugo P.; Ghosh, Arghya P.; Grodzki, Alex C.; Haines, Emilee R.; Iyer, Aditya S.; Khalil, Mark K.; Leong, Alexander P.; Neuhaus, Michael A.; Park, Joseph; Shahid, Asir; Xie, Matthew; Ziembicki, Jan M.; Simmerling, Carlos; Nagan, Maria C. Share Save
Share Save
Share Save
Share Save
Share Save
The AmberTools Case, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, 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, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M. Share Save
Share Save
Share Save
SARS-CoV-2 spike conformation determines plasma neutralizing activity elicited by a wide panel of human vaccines Bowen, John E.; Park, Young-Jun; Stewart, Cameron; Brown, Jack T.; Sharkey, William K.; Walls, Alexandra C.; Joshi, Anshu; Sprouse, Kaitlin R.; McCallum, Matthew; Tortorici, M. Alejandra; Franko, Nicholas M.; Logue, Jennifer K.; Mazzitelli, Ignacio G.; Nguyen, Annalee W.; Silva, Rui P.; Huang, Yimin; Low, Jun Siong; Jerak, Josipa; Tiles, Sasha W.; Ahmed, Kumail; Shariq, Asefa; Dan, Jennifer M.; Zhang, Zeli; Weiskopf, Daniela; Sette, Alessandro; Snell, Gyorgy; Posavad, Christine M.; Iqbal, Najeeha Talat; Geffner, Jorge; Bandera, Alessandra; Gori, Andrea; Sallusto, Federica; Maynard, Jennifer A.; Crotty, Shane; Van Voorhis, Wesley C.; Simmerling, Carlos; Grifantini, Renata; Chu, Helen Y.; Corti, Davide; Veesler, David Share Save
Share Save
Share Save
Free Energy Landscapes from SARS-CoV-2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket Fallon, Lucy; Belfon, Kellon A. A.; Raguette, Lauren; Wang, Yuzhang; Stepanenko, Darya; Cuomo, Abbigayle; Guerra, Jose; Budhan, Stephanie; Varghese, Sarah; Corbo, Christopher P.; Rizzo, Robert C.; Simmerling, Carlos Share Save
Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies Zou, Junjie; Li, Zhipeng; Liu, Shuai; Peng, Chunwang; Fang, Dong; Wan, Xiao; Lin, Zhixiong; Lee, Tai-Sung; Raleigh, Daniel P.; Yang, Mingjun; Simmerling, Carlos Share Save
The flexibility of ACE2 in the context of SARS-CoV-2 infection Barros, Emilia P.; Casalino, Lorenzo; Gaieb, Zied; Dommer, Abigail C.; Wang, Yuzhang; Fallon, Lucy; Raguette, Lauren; Belfon, Kellon; Simmerling, Carlos; Amaro, Rommie E. Share Save
Share Save
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Not logged in.png){kind=icon}