| Development of polyphosphate parameters for use with the AMBER force field KL Meagher, LT Redman, HA Carlson Journal of computational chemistry 24 (9), 1016-1025, 2003 | 679 | 2003 |
| Accommodating protein flexibility in computational drug design HA Carlson, JA McCammon Molecular pharmacology 57 (2), 213-218, 2000 | 528 | 2000 |
| Protein flexibility and drug design: how to hit a moving target HA Carlson Current opinion in chemical biology 6 (4), 447-452, 2002 | 409 | 2002 |
| Developing a dynamic pharmacophore model for HIV-1 integrase HA Carlson, KM Masukawa, K Rubins, FD Bushman, WL Jorgensen, ... Journal of medicinal chemistry 43 (11), 2100-2114, 2000 | 354 | 2000 |
| Binding MOAD (mother of all databases) L Hu, ML Benson, RD Smith, MG Lerner, HA Carlson Proteins: Structure, Function, and Bioinformatics 60 (3), 333-340, 2005 | 318 | 2005 |
| An extended linear response method for determining free energies of hydration HA Carlson, WL Jorgensen The Journal of Physical Chemistry 99 (26), 10667-10673, 1995 | 297 | 1995 |
| D3R grand challenge 2015: evaluation of protein–ligand pose and affinity predictions S Gathiaka, S Liu, M Chiu, H Yang, JA Stuckey, YN Kang, J Delproposto, ... Journal of computer-aided molecular design 30, 651-668, 2016 | 210 | 2016 |
| Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial charges HA Carlson, TB Nguyen, M Orozco, WL Jorgensen Journal of computational chemistry 14 (10), 1240-1249, 1993 | 197 | 1993 |
| Binding MOAD, a high-quality protein–ligand database ML Benson, RD Smith, NA Khazanov, B Dimcheff, J Beaver, P Dresslar, ... Nucleic acids research 36 (suppl_1), D674-D678, 2007 | 189 | 2007 |
| Protein flexibility is an important component of structure-based drug discovery HA Carlson Current Pharmaceutical Design 8 (17), 1571-1578, 2002 | 176 | 2002 |
| Binding of a small molecule at a protein–protein interface regulates the chaperone activity of hsp70–hsp40 S Wisén, EB Bertelsen, AD Thompson, S Patury, P Ung, L Chang, ... ACS chemical biology 5 (6), 611-622, 2010 | 171 | 2010 |
| Protein flexibility in docking and surface mapping KW Lexa, HA Carlson Quarterly reviews of biophysics 45 (3), 301-343, 2012 | 163 | 2012 |
| Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models AL Bowman, Z Nikolovska-Coleska, H Zhong, S Wang, HA Carlson Journal of the American Chemical Society 129 (42), 12809-12814, 2007 | 160 | 2007 |
| CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions RD Smith, JB Dunbar Jr, PMU Ung, EX Esposito, CY Yang, S Wang, ... Journal of chemical information and modeling 51 (9), 2115-2131, 2011 | 158 | 2011 |
| Exploring experimental sources of multiple protein conformations in structure-based drug design KL Damm, HA Carlson Journal of the American Chemical Society 129 (26), 8225-8235, 2007 | 157 | 2007 |
| CSAR benchmark exercise of 2010: selection of the protein–ligand complexes JB Dunbar Jr, RD Smith, CY Yang, PMU Ung, KW Lexa, NA Khazanov, ... Journal of chemical information and modeling 51 (9), 2036-2046, 2011 | 155 | 2011 |
| Gaussian-weighted RMSD superposition of proteins: a structural comparison for flexible proteins and predicted protein structures KL Damm, HA Carlson Biophysical journal 90 (12), 4558-4573, 2006 | 155 | 2006 |
| Method for including the dynamic fluctuations of a protein in computer-aided drug design HA Carlson, KM Masukawa, JA McCammon The Journal of Physical Chemistry A 103 (49), 10213-10219, 1999 | 151 | 1999 |
| Incorporating protein flexibility in structure-based drug discovery: using HIV-1 protease as a test case KL Meagher, HA Carlson Journal of the American Chemical Society 126 (41), 13276-13281, 2004 | 149 | 2004 |
| CSAR benchmark exercise 2011–2012: evaluation of results from docking and relative ranking of blinded congeneric series KL Damm-Ganamet, RD Smith, JB Dunbar Jr, JA Stuckey, HA Carlson Journal of chemical information and modeling 53 (8), 1853-1870, 2013 | 146 | 2013 |
