Works by Gaieb, Zied

Results: 5

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.
Published in:
Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 99, doi. 10.1007/s10822-020-00289-y
By:
- Parks, Conor D.;
- Gaieb, Zied;
- Chiu, Michael;
- Yang, Huanwang;
- Shao, Chenghua;
- Walters, W. Patrick;
- Jansen, Johanna M.;
- McGaughey, Georgia;
- Lewis, Richard A.;
- Bembenek, Scott D.;
- Ameriks, Michael K.;
- Mirzadegan, Tara;
- Burley, Stephen K.;
- Amaro, Rommie E.;
- Gilson, Michael K.
Publication type:
Article
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
Published in:
Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 1, doi. 10.1007/s10822-018-0180-4
By:
- Gaieb, Zied;
- Parks, Conor D.;
- Chiu, Michael;
- Yang, Huanwang;
- Shao, Chenghua;
- Walters, W. Patrick;
- Lambert, Millard H.;
- Nevins, Neysa;
- Bembenek, Scott D.;
- Ameriks, Michael K.;
- Mirzadegan, Tara;
- Burley, Stephen K.;
- Amaro, Rommie E.;
- Gilson, Michael K.
Publication type:
Article
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Published in:
Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 1, doi. 10.1007/s10822-017-0088-4
By:
- Gaieb, Zied;
- Liu, Shuai;
- Gathiaka, Symon;
- Chiu, Michael;
- Yang, Huanwang;
- Shao, Chenghua;
- Feher, Victoria A.;
- Walters, W. Patrick;
- Kuhn, Bernd;
- Rudolph, Markus G.;
- Burley, Stephen K.;
- Gilson, Michael K.;
- Amaro, Rommie E.
Publication type:
Article
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Published in:
International Journal of High Performance Computing Applications, 2021, v. 35, n. 5, p. 432, doi. 10.1177/10943420211006452
By:
- Casalino, Lorenzo;
- Dommer, Abigail C;
- Gaieb, Zied;
- Barros, Emilia P;
- Sztain, Terra;
- Ahn, Surl-Hee;
- Trifan, Anda;
- Brace, Alexander;
- Bogetti, Anthony T;
- Clyde, Austin;
- Ma, Heng;
- Lee, Hyungro;
- Turilli, Matteo;
- Khalid, Syma;
- Chong, Lillian T;
- Simmerling, Carlos;
- Hardy, David J;
- Maia, Julio DC;
- Phillips, James C;
- Kurth, Thorsten
Publication type:
Article
Disease-related mutations in PI3Kg disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Published in:
eLife, 2021, p. 1, doi. 10.7554/eLife.64691
By:
- Rathinaswamy, Manoj K.;
- Gaieb, Zied;
- Fleming, Kaelin D.;
- Borsari, Chiara;
- Harris, Noah J.;
- Moeller, Brandon E.;
- Wymann, Matthias P.;
- Amaro, Rommie E.;
- Burke, John E.
Publication type:
Article

Works by Gaieb, Zied

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.

Disease-related mutations in PI3Kg disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.