Free Energy Methods in Drug Discovery: Current State and Future Directions

Autor: Kira A. Armacost, David C. Thompson, Zoe Cournia, Christophe Chipot, Benoît Roux, Darrin M. York, Woody Sherman, Katharina Meier, Joseph P. Bluck, Clara D. Christ, Nicolas Tielker, Lukas Eberlein, Oliver Beckstein, Stefan Güssregen, Bogdan I. Iorga, Stefan M. Kast, Shuai Liu, Miroslav Suruzhon, Marley L. Samways, Jonathan W. Essex, Ayşegül Özen, Emanuele Perola, Natasja Brooijmans, Joseph Kim, Dilek Coskun, Tai-Sung Lee, Hsu-Chun Tsai, Abir Ganguly, Timothy J. Giese, Jennifer L. Knight, Karl Leswing, Pieter H. Bos, Lingle Wang, Paul Labute, Maximilian Ebert, Lance M. Westerhoff, Zheng Zheng, Eric C. Gladstone

'This book is about Free Energy Methods in Drug Discovery: Current State and Future Directions'--

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Autor: Yuqing Deng, Edward Harder, Lingle Wang, Bruce J. Berne, Ramy Farid, Ron Wester, Richard A. Friesner, Levi C. T. Pierce, Teng-Yi Lin, Donna L. Romero, William L. Jorgensen, Mark L. Brewer, Murcko Mark A, Shaughnessy Robinson, Robert Abel, Jeremy R. Greenwood, Jennifer L. Knight, Thijs Beuming, Byungchan Kim, Goran Krilov, Leah L. Frye, Dmitry Lupyan, David L. Mobley, Wolfgang Damm, Yujie Wu, Thomas Steinbrecher, Craig E. Masse, Markus K. Dahlgren, Woody Sherman

Publikováno v: Journal of the American Chemical Society, vol 137, iss 7
Wang, L; Wu, Y; Deng, Y; Kim, B; Pierce, L; Krilov, G; et al.(2015). Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. Journal of the American Chemical Society, 137(7), 2695-2703. doi: 10.1021/ja512751q. UC Irvine: Retrieved from: http://www.escholarship.org/uc/item/5061663w

© 2015 American Chemical Society. Designing tight-binding ligands is a primary objective of small-molecule drug discovery. Over the past few decades, free-energy calculations have benefited from improved force fields and sampling algorithms, as well

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::773d1836a8ebda0977ca7d9384d08fcb
https://doi.org/10.1021/ja512751q

Toward Accurate Prediction of the Protonation Equilibrium of Nucleic Acids

Autor: Jennifer L. Knight, Charles L. Brooks, Garrett B. Goh

Publikováno v: The Journal of Physical Chemistry Letters. 4:760-766

The role of protonated nucleotides in modulating the pH-dependent properties of nucleic acids is one of the emerging frontiers in the field of nucleic acid biology. The recent development of a constant pH molecular dynamics simulation (CPHMDMSλD) fr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f46cf4d190fcdf71c0c8fd954948141
https://doi.org/10.1021/jz400078d

The Influence of Economic Conditions on Aspects of Stigmatization

Autor: Eden B. King, Michelle R. Hebl, Jennifer L. Knight

Publikováno v: Journal of Social Issues. 66:446-460

Realistic group conflict theory (LeVine & Campbell, 1972) posits that people resist policies that advance the relative standing of out-group members, especially during periods of threat. To test the viability of realistic conflict in a meaningful soc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e3fba7316dcc9a4993fb3f01e9d9eb60
https://doi.org/10.1111/j.1540-4560.2010.01655.x

Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors

Autor: Yujie Wu, Jennifer L. Knight, Byungchan Kim, Teng Lin, Lingle Wang, Woody Sherman, Yuqing Deng, Robert Abel, John C. Shelley

Publikováno v: Journal of chemical theory and computation. 9(2)

Accurate and reliable calculation of protein-ligand binding affinities remains a hotbed of computer-aided drug design research. Despite the potentially large impact FEP (free energy perturbation) may have in drug design projects, practical applicatio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c5b8a0c77d225d265edd17241497286
https://pubmed.ncbi.nlm.nih.gov/26588769