Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics von Ghanakota, Phani, Carlson, Heather A

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Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures von Clark, Jordan J, Benson, Mark L, Smith, Richard D, Carlson, Heather A

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Exploring the composition of protein-ligand binding sites on a large scale von Khazanov, Nickolay A, Carlson, Heather A

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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions von Gathiaka, Symon, Liu, Shuai, Chiu, Michael, Yang, Huanwang, Stuckey, Jeanne A., Kang, You Na, Delproposto, Jim, Kubish, Ginger, Dunbar, James B., Carlson, Heather A., Burley, Stephen K., Walters, W. Patrick, Amaro, Rommie E., Feher, Victoria A., Gilson, Michael K.

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CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series von Damm-Ganamet, Kelly L, Smith, Richard D, Dunbar, James B, Stuckey, Jeanne A, Carlson, Heather A

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Are there physicochemical differences between allosteric and competitive ligands? von Smith, Richard D, Lu, Jing, Carlson, Heather A

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In silico analysis of SARS-CoV-2 proteins as targets for clinically available drugs von Chan, Wallace K. B., Olson, Keith M., Wotring, Jesse W., Sexton, Jonathan Z., Carlson, Heather A., Traynor, John R.

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Protein flexibility and drug design: how to hit a moving target von Carlson, Heather A

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Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools von Wagle, Swapnil, Smith, Richard D., Dominic, Anthony J., DasGupta, Debarati, Tripathi, Sunil Kumar, Carlson, Heather A.

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CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes von Dunbar, James B, Smith, Richard D, Yang, Chao-Yie, Ung, Peter Man-Un, Lexa, Katrina W, Khazanov, Nickolay A, Stuckey, Jeanne A, Wang, Shaomeng, Carlson, Heather A

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Exploring Experimental Sources of Multiple Protein Conformations in Structure-Based Drug Design von Damm, Kelly L, Carlson, Heather A

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CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions von Smith, Richard D, Dunbar, James B, Ung, Peter Man-Un, Esposito, Emilio X, Yang, Chao-Yie, Wang, Shaomeng, Carlson, Heather A

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Dynamic behavior of the post‐SET loop region of NSD1: Implications for histone binding and drug development von Graham, Sarah E., Tweedy, Sara E., Carlson, Heather A.

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CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys von Dunbar, James B, Smith, Richard D, Damm-Ganamet, Kelly L, Ahmed, Aqeel, Esposito, Emilio Xavier, Delproposto, James, Chinnaswamy, Krishnapriya, Kang, You-Na, Kubish, Ginger, Gestwicki, Jason E, Stuckey, Jeanne A, Carlson, Heather A

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Gaussian-Weighted RMSD Superposition of Proteins: A Structural Comparison for Flexible Proteins and Predicted Protein Structures von Damm, Kelly L., Carlson, Heather A.

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Identifying binding hot spots on protein surfaces by mixed‐solvent molecular dynamics: HIV‐1 protease as a test case von Ung, Peter M. U., Ghanakota, Phani, Graham, Sarah E., Lexa, Katrina W., Carlson, Heather A., McCammon, J.

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Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge von Xiong, Zhaoping, Jeon, Minji, Allaway, Robert J., Kang, Jaewoo, Park, Donghyeon, Lee, Jinhyuk, Jeon, Hwisang, Ko, Miyoung, Jiang, Hualiang, Zheng, Mingyue K., Tan, Aik Choon, Guo, Xindi, Dang, Kristen K. K., Tropsha, Alex A., Hecht, Chana, Das, Tirtha K., Carlson, Heather A., Abagyan, Ruben, Guinney, Justin, Schlessinger, Avner, Cagan, Ross

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Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems von Ghanakota, Phani, Carlson, Heather A

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Mutagenesis Reveals the Complex Relationships between ATPase Rate and the Chaperone Activities of Escherichia coli Heat Shock Protein 70 (Hsp70/DnaK) von Chang, Lyra, Thompson, Andrea D., Ung, Peter, Carlson, Heather A., Gestwicki, Jason E.

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Binding of a Small Molecule at a Protein–Protein Interface Regulates the Chaperone Activity of Hsp70–Hsp40 von Wisén, Susanne, Bertelsen, Eric B, Thompson, Andrea D, Patury, Srikanth, Ung, Peter, Chang, Lyra, Evans, Christopher G, Walter, Gladis M, Wipf, Peter, Carlson, Heather A, Brodsky, Jeffrey L, Zuiderweg, Erik R. P, Gestwicki, Jason E

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