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Blind prediction of HIV integrase binding from the SAMPL4 challenge.

D. Mobley, S. Liu, N. Lim, K. Wymer, A. Perryman, S. Forli, N. Deng, J. Su, K. Branson, and A. Olson. Journal of Computer-Aided Molecular Design, 28 (4): 327-345 (2014)

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Jie Li University of Stuttgart

Dr. phil. Michael Dengler University of Stuttgart

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Blind prediction of HIV integrase binding from the SAMPL4 challenge.D. Mobley, S. Liu, N. Lim, K. Wymer, A. Perryman, S. Forli, N. Deng, J. Su, K. Branson, and A. Olson. Journal of Computer-Aided Molecular Design, 28 (4): 327-345 (2014)Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.N. Deng, W. Flynn, J. Xia, R. Vijayan, B. Zhang, P. He, A. Mentes, E. Gallicchio, and R. Levy. Journal of Computer-Aided Molecular Design, 30 (9): 743-751 (2016)A framework for flexible and scalable replica-exchange on production distributed CI.B. Radak, T. Lee, P. He, M. Romanus, O. Weidner, W. Dai, E. Gallicchio, N. Deng, D. York, R. Levy and 1 other author(s). XSEDE, page 26:1-26:8. ACM, (2013)Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.E. Gallicchio, N. Deng, P. He, L. Wickstrom, A. Perryman, D. Santiago, S. Forli, A. Olson, and R. Levy. Journal of Computer-Aided Molecular Design, 28 (4): 475-490 (2014)Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses.Y. Sakae, B. Zhang, R. Levy, and N. Deng. Journal of Computational Chemistry, 41 (1): 56-68 (2020)Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.R. Harris, N. Deng, R. Levy, R. Ishizuka, and N. Matubayasi. Journal of Computational Chemistry, 38 (15): 1198-1208 (2017)

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Disambiguation of "Deng, Nan-Jie"

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Blind prediction of HIV integrase binding from the SAMPL4 challenge.

Please choose a person to relate this publication to

Jie Li University of Stuttgart

Dr. phil. Michael Dengler University of Stuttgart

Other publications of authors with the same name

Disambiguation

PUMA

Disambiguation of "Deng, Nan-Jie"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Blind prediction of HIV integrase binding from the SAMPL4 challenge.

Please choose a person to relate this publication to

Jie Li University of Stuttgart

Dr. phil. Michael Dengler University of Stuttgart

Other publications of authors with the same name

Disambiguation

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Blind prediction of HIV integrase binding from the SAMPL4 challenge.