Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Grinaway, PB"'
Publikováno v:
The journal of physical chemistry. B, vol 122, iss 21
Gill, SC; Lim, NM; Grinaway, PB; Rustenburg, AS; Fass, J; Ross, GA; et al.(2018). Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo. JOURNAL OF PHYSICAL CHEMISTRY B, 122(21), 5579-5598. doi: 10.1021/acs.jpcb.7b11820. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/9xr5z58r
Gill, SC; Lim, NM; Grinaway, PB; Rustenburg, AS; Fass, J; Ross, GA; et al.(2018). Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo. JOURNAL OF PHYSICAL CHEMISTRY B, 122(21), 5579-5598. doi: 10.1021/acs.jpcb.7b11820. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/9xr5z58r
Accurately predicting protein-ligand binding affinities and binding modes is a major goal in computational chemistry, but even the prediction of ligand binding modes in proteins poses major challenges. Here, we focus on solving the binding mode predi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e4df728667c3877f1f0bd9fd30538b44
https://escholarship.org/uc/item/9xr5z58r
https://escholarship.org/uc/item/9xr5z58r
Autor:
Gill SC; Department of Chemistry , University of California , Irvine , California 92697, United States., Lim NM; Department of Pharmaceutical Sciences , University of California , Irvine , California 92697, United States., Grinaway PB; Graduate Program in Physiology, Biophysics, and Systems Biology , Weill Cornell Medical College , New York , New York 10065 , United States.; Computational and Systems Biology Program , Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States., Rustenburg AS; Graduate Program in Physiology, Biophysics, and Systems Biology , Weill Cornell Medical College , New York , New York 10065 , United States.; Computational and Systems Biology Program , Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States., Fass J; Computational and Systems Biology Program , Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States.; Tri-Institutional PhD Program in Computational Biology and Medicine , New York , New York 10065 , United States., Ross GA; Computational and Systems Biology Program , Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States., Chodera JD; Memorial Sloan Kettering Cancer Center , New York New York 10065 , United States., Mobley DL; Department of Chemistry , University of California , Irvine , California 92697, United States.; Department of Pharmaceutical Sciences , University of California , Irvine , California 92697, United States.
Publikováno v:
The journal of physical chemistry. B [J Phys Chem B] 2018 May 31; Vol. 122 (21), pp. 5579-5598. Date of Electronic Publication: 2018 Mar 12.
Autor:
Ross GA; Computational and Systems Biology Program, Sloan Kettering Institute , Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States., Rustenburg AS; Computational and Systems Biology Program, Sloan Kettering Institute , Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States.; Graduate Program in Physiology, Biophysics, and Systems Biology , Weill Cornell Medical College , New York , New York 10065 , United States., Grinaway PB; Computational and Systems Biology Program, Sloan Kettering Institute , Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States.; Graduate Program in Physiology, Biophysics, and Systems Biology , Weill Cornell Medical College , New York , New York 10065 , United States., Fass J; Computational and Systems Biology Program, Sloan Kettering Institute , Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States.; Tri-Institutional Training Program in Computational Biology and Medicine , New York , New York 10065 , United States., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute , Memorial Sloan Kettering Cancer Center , New York , New York 10065 , United States.
Publikováno v:
The journal of physical chemistry. B [J Phys Chem B] 2018 May 31; Vol. 122 (21), pp. 5466-5486.
Autor:
Parton DL; Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York, United States of America., Grinaway PB; Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, New York, United States of America., Hanson SM; Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York, United States of America., Beauchamp KA; Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York, United States of America., Chodera JD; Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York, United States of America.
Publikováno v:
PLoS computational biology [PLoS Comput Biol] 2016 Jun 23; Vol. 12 (6), pp. e1004728. Date of Electronic Publication: 2016 Jun 23 (Print Publication: 2016).
Autor:
Intlekofer AM; Cancer Biology and Genetics Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA; Department of Medicine, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Dematteo RG; Cancer Biology and Genetics Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Venneti S; Department of Pathology, University of Michigan, Ann Arbor, MI 48109, USA., Finley LW; Cancer Biology and Genetics Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Lu C; Cancer Biology and Genetics Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Judkins AR; Department of Pathology and Laboratory Medicine, Children's Hospital Los Angeles and Keck School of Medicine, University of Southern California, Los Angeles, CA 90027, USA., Rustenburg AS; Computational Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Grinaway PB; Computational Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Chodera JD; Computational Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Cross JR; The Donald B. and Catherine C. Marron Cancer Metabolism Center, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Thompson CB; Cancer Biology and Genetics Program, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA. Electronic address: thompsonc@mskcc.org.
Publikováno v:
Cell metabolism [Cell Metab] 2015 Aug 04; Vol. 22 (2), pp. 304-11. Date of Electronic Publication: 2015 Jul 23.
Autor:
Ponomarova, Olga, Starbard, Alyxandra N., Belfi, Alexandra, Anderson, Amanda V., Sundaram, Meera V., Walhout, Albertha J. M.
Publikováno v:
Life Science Alliance; Oct2024, Vol. 7 Issue 10, p1-9, 9p
Autor:
Humphries, Sam1,2 (AUTHOR), Bond, Danielle R.1,2 (AUTHOR), Germon, Zacary P.1,2 (AUTHOR), Keely, Simon1,3 (AUTHOR), Enjeti, Anoop K.2,4,5 (AUTHOR), Dun, Matthew D.1,2 (AUTHOR), Lee, Heather J.1,2 (AUTHOR) heather.lee@newcastle.edu.au
Publikováno v:
Clinical Epigenetics. 9/13/2023, Vol. 15 Issue 1, p1-15. 15p.
Autor:
Wadsworth, Brennan J., Leiwe, Marina, Minogue, Eleanor A., Cunha, Pedro P., Engman, Viktor, Brombach, Carolin, Asvestis, Christos, Sah-Teli, Shiv K., Marklund, Emilia, Karppinen, Peppi, Ruas, Jorge L., Rundqvist, Helene, Lanner, Johanna T., Johnson, Randall S.
Publikováno v:
eLife; 9/3/2024, p1-23, 23p
Autor:
Xu, Huafeng1 (AUTHOR) huafeng@gmail.com
Publikováno v:
Journal of Computer-Aided Molecular Design. Feb2023, Vol. 37 Issue 2, p67-74. 8p.
Autor:
Amezcua, Martin1 (AUTHOR), Setiadi, Jeffry2 (AUTHOR), Ge, Yunhui1 (AUTHOR), Mobley, David L.1,3 (AUTHOR) dmobley@mobleylab.org
Publikováno v:
Journal of Computer-Aided Molecular Design. Oct2022, Vol. 36 Issue 10, p707-734. 28p.