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ORCIDHeather A. Carlson
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2020 – today
- 2022
[j34]Debarati DasGupta
, Wallace K. B. Chan, Heather A. Carlson:
Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease. J. Chem. Inf. Model. 62(3): 618-626 (2022)- 2021
- [j33]Wallace K. B. Chan, Debarati DasGupta, Heather A. Carlson, John R. Traynor:
Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4. J. Comput. Chem. 42(30): 2170-2180 (2021) - [j32]Richard D. Smith, Heather A. Carlson:
Identification of Cryptic Binding Sites Using MixMD with Standard and Accelerated Molecular Dynamics. J. Chem. Inf. Model. 61(3): 1287-1299 (2021) - [j31]Zhaoping Xiong, Minji Jeon, Robert J. Allaway, Jaewoo Kang, Donghyeon Park, Jinhyuk Lee, Hwisang Jeon, Miyoung Ko, Hualiang Jiang, Mingyue Zheng, Aik Choon Tan, Xindi Guo, Multi-Targeting Drug DREAM Challenge Community, Kristen K. Dang, Alex Tropsha, Chana Hecht, Tirtha K. Das, Heather A. Carlson, Ruben Abagyan, Justin Guinney, Avner Schlessinger, Ross L. Cagan:
Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge. PLoS Comput. Biol. 17(9) (2021)
2010 – 2019
- 2019
- [j30]Phani Ghanakota, Debarati DasGupta, Heather A. Carlson:
Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations. J. Chem. Inf. Model. 59(5): 2035-2045 (2019) - [j29]Jordan J. Clark, Mark L. Benson, Richard D. Smith, Heather A. Carlson:
Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures. PLoS Comput. Biol. 15(1) (2019) - 2018
- [j28]Sarah E. Graham, Richard D. Smith, Heather A. Carlson:
Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics. J. Chem. Inf. Model. 58(2): 305-314 (2018) - [j27]Sarah E. Graham, Noah Leja, Heather A. Carlson:
MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations. J. Chem. Inf. Model. 58(7): 1426-1433 (2018) - 2017
- [j26]Phani Ghanakota, Heather A. Carlson:
Comparing pharmacophore models derived from crystallography and NMR ensembles. J. Comput. Aided Mol. Des. 31(11): 979-993 (2017) - [j25]Richard D. Smith, Jing Lu, Heather A. Carlson:
Are there physicochemical differences between allosteric and competitive ligands? PLoS Comput. Biol. 13(11) (2017) - 2016
- [j24]Jing Lu, Heather A. Carlson:
ChemTreeMap: an interactive map of biochemical similarity in molecular datasets. Bioinform. 32(23): 3584-3592 (2016) - [j23]Symon Gathiaka, Shuai Liu, Michael Chiu, Huanwang Yang, Jeanne A. Stuckey, You-Na Kang, Jim Delproposto, Ginger Kubish, James B. Dunbar Jr., Heather A. Carlson, Stephen K. Burley, W. Patrick Walters, Rommie E. Amaro, Victoria A. Feher, Michael K. Gilson:
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions. J. Comput. Aided Mol. Des. 30(9): 651-668 (2016) - [j22]Heather A. Carlson:
Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource. J. Chem. Inf. Model. 56(6): 951-954 (2016) - [j21]Richard D. Smith, Kelly L. Damm-Ganamet, James B. Dunbar Jr., Aqeel Ahmed, Krishnapriya Chinnaswamy, James Delproposto, Ginger Kubish, Christine E. Tinberg, Sagar D. Khare, Jiayi Dou, Lindsey Doyle, Jeanne A. Stuckey, David Baker, Heather A. Carlson:
CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge. J. Chem. Inf. Model. 56(6): 1022-1031 (2016) - [j20]Heather A. Carlson, Richard D. Smith, Kelly L. Damm-Ganamet, Jeanne A. Stuckey, Aqeel Ahmed, Maire A. Convery, Donald O. Somers, Michael Kranz, Patricia A. Elkins, Guanglei Cui, Catherine E. Peishoff, Millard H. Lambert, James B. Dunbar Jr.:
CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma. J. Chem. Inf. Model. 56(6): 1063-1077 (2016) - 2015
- [j19]Aqeel Ahmed, Richard D. Smith, Jordan J. Clark, James B. Dunbar Jr., Heather A. Carlson:
Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures. Nucleic Acids Res. 43(Database-Issue): 465-469 (2015) - 2014
- [j18]Katrina W. Lexa, Garrett B. Goh, Heather A. Carlson:
Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations. J. Chem. Inf. Model. 54(8): 2190-2199 (2014) - 2013
- [j17]Katrina W. Lexa, Heather A. Carlson:
Improving Protocols for Protein Mapping through Proper Comparison to Crystallography Data. J. Chem. Inf. Model. 53(2): 391-402 (2013) - [j16]Heather A. Carlson:
Check Your Confidence: Size Really Does Matter. J. Chem. Inf. Model. 53(8): 1837-1841 (2013) - [j15]James B. Dunbar Jr., Richard D. Smith, Kelly L. Damm-Ganamet, Aqeel Ahmed, Emilio Xavier Esposito, James Delproposto, Krishnapriya Chinnaswamy, You-Na Kang, Ginger Kubish, Jason E. Gestwicki, Jeanne A. Stuckey, Heather A. Carlson:
CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys. J. Chem. Inf. Model. 53(8): 1842-1852 (2013) - [j14]Kelly L. Damm-Ganamet, Richard D. Smith, James B. Dunbar Jr., Jeanne A. Stuckey, Heather A. Carlson:
CSAR Benchmark Exercise 2011-2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series. J. Chem. Inf. Model. 53(8): 1853-1870 (2013) - [j13]Nickolay A. Khazanov, Heather A. Carlson:
Exploring the Composition of Protein-Ligand Binding Sites on a Large Scale. PLoS Comput. Biol. 9(11) (2013) - [j12]Peter Man-Un Ung, Andrea D. Thompson, Lyra Chang, Jason E. Gestwicki, Heather A. Carlson:
Identification of Key Hinge Residues Important for Nucleotide-Dependent Allostery in E. coli Hsp70/DnaK. PLoS Comput. Biol. 9(11) (2013) - 2012
- [j11]Richard D. Smith, Alaina L. Engdahl, James B. Dunbar Jr., Heather A. Carlson:
Biophysical Limits of Protein-Ligand Binding. J. Chem. Inf. Model. 52(8): 2098-2106 (2012) - 2011
- [j10]Heather A. Carlson, James B. Dunbar Jr.:
A Call to Arms: What You Can Do for Computational Drug Discovery. J. Chem. Inf. Model. 51(9): 2025-2026 (2011) - [j9]James B. Dunbar Jr., Richard D. Smith, Chao-Yie Yang, Peter Man-Un Ung, Katrina W. Lexa, Nickolay A. Khazanov, Jeanne A. Stuckey, Shaomeng Wang, Heather A. Carlson:
CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes. J. Chem. Inf. Model. 51(9): 2036-2046 (2011) - [j8]Richard D. Smith, James B. Dunbar Jr., Peter Man-Un Ung, Emilio Xavier Esposito, Chao-Yie Yang, Shaomeng Wang, Heather A. Carlson:
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions. J. Chem. Inf. Model. 51(9): 2115-2131 (2011) - [j7]James B. Dunbar Jr., Richard D. Smith, Chao-Yie Yang, Peter Man-Un Ung, Katrina W. Lexa, Nickolay A. Khazanov, Jeanne A. Stuckey, Shaomeng Wang, Heather A. Carlson:
Correction to CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes. J. Chem. Inf. Model. 51(9): 2146 (2011)
2000 – 2009
- 2008
- [j6]Michael G. Lerner, Kristin L. Meagher, Heather A. Carlson:
Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug design. J. Comput. Aided Mol. Des. 22(10): 727-736 (2008) - [j5]Mark L. Benson, Richard D. Smith, Nickolay A. Khazanov, Brandon Dimcheff, John E. Beaver, Peter Dresslar, Jason Nerothin, Heather A. Carlson:
Binding MOAD, a high-quality protein-ligand database. Nucleic Acids Res. 36(Database-Issue): 674-678 (2008) - 2007
- [j4]Michael G. Lerner, Anna L. Bowman, Heather A. Carlson:
Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug Discovery. J. Chem. Inf. Model. 47(6): 2358-2365 (2007) - 2003
- [j3]Kristin L. Meagher, Luke T. Redman, Heather A. Carlson:
Development of polyphosphate parameters for use with the AMBER force field. J. Comput. Chem. 24(9): 1016-1025 (2003)
1990 – 1999
- 1999
- [j2]Michael J. Potter, Paul D. Kirchhoff, Heather A. Carlson, James Andrew McCammon:
Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model. J. Comput. Chem. 20(9): 956-970 (1999) - 1993
- [j1]Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen:
Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. J. Comput. Chem. 14(10): 1240-1249 (1993)
Coauthor Index
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