| All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins † AD MacKerell Jr, D Bashford, M Bellott, RL Dunbrack Jr, JD Evanseck, ... The journal of physical chemistry B 102 (18), 3586-3616, 1998 | 15879 | 1998 |
| Anatomy of a conformational change: hinged" lid" motion of the triosephosphate isomerase loop D Joseph, GA Petsko, M Karplus Science 249 (4975), 1425-1428, 1990 | 394 | 1990 |
| Computational approaches to structure-based ligand design D Joseph-McCarthy Pharmacology & therapeutics 84 (2), 179-191, 1999 | 224 | 1999 |
| Catalytic Domain Crystal Structure of Protein Kinase C-θ (PKCθ)*♦ ZB Xu, D Chaudhary, S Olland, S Wolfrom, R Czerwinski, K Malakian, ... Journal of Biological Chemistry 279 (48), 50401-50409, 2004 | 191 | 2004 |
| Fragment-based lead discovery and design D Joseph-McCarthy, AJ Campbell, G Kern, D Moustakas Journal of chemical information and modeling 54 (3), 693-704, 2014 | 171 | 2014 |
| Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site DP Wilson, ZK Wan, WX Xu, SJ Kirincich, BC Follows, ... Journal of medicinal chemistry 50 (19), 4681-4698, 2007 | 168 | 2007 |
| Investigation of MM-PBSA rescoring of docking poses DC Thompson, C Humblet, D Joseph-McCarthy Journal of chemical information and modeling 48 (5), 1081-1091, 2008 | 150 | 2008 |
| Carbonic anhydrase-inhibitor binding: From solution to the gas phase Q Wu, J Gao, D Joseph-McCarthy, GB Sigal, JE Bruce, GM Whitesides, ... Journal of the American Chemical Society 119 (5), 1157-1158, 1997 | 132 | 1997 |
| Structural and kinetic analysis of Escherichia coli GDP-mannose 4, 6 dehydratase provides insights into the enzyme’s catalytic mechanism and regulation by GDP-fucose JR Somoza, S Menon, H Schmidt, D Joseph-McCarthy, A Dessen, ... Structure 8 (2), 123-135, 2000 | 130 | 2000 |
| Pharmacophore‐based molecular docking to account for ligand flexibility D Joseph‐McCarthy, BE Thomas IV, M Belmarsh, D Moustakas, ... Proteins: Structure, Function, and Bioinformatics 51 (2), 172-188, 2003 | 116 | 2003 |
| Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide S Kawatkar, H Wang, R Czerminski, D Joseph-McCarthy Journal of computer-aided molecular design 23 (8), 527-539, 2009 | 114 | 2009 |
| Lead optimization via high-throughput molecular docking. D Joseph-McCarthy, JC Baber, E Feyfant, DC Thompson, C Humblet Current opinion in drug discovery & development 10 (3), 264-274, 2007 | 108 | 2007 |
| Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors AF Moretto, SJ Kirincich, WX Xu, MJ Smith, ZK Wan, DP Wilson, ... Bioorganic & medicinal chemistry 14 (7), 2162-2177, 2006 | 108 | 2006 |
| Evaluating free energies of binding and conservation of crystallographic waters using SZMAP AS Bayden, DT Moustakas, D Joseph-McCarthy, ML Lamb Journal of chemical information and modeling 55 (8), 1552-1565, 2015 | 92 | 2015 |
| Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48 ZK Wan, J Lee, W Xu, DV Erbe, D Joseph-McCarthy, BC Follows, ... Bioorganic & medicinal chemistry letters 16 (18), 4941-4945, 2006 | 80 | 2006 |
| Use of the multiple copy simultaneous search (MCSS) method to design a new class of picornavirus capsid binding drugs D Joseph‐McCarthy, JM Hogle, M Karplus Proteins: Structure, Function, and Bioinformatics 29 (1), 32-58, 1997 | 78 | 1997 |
| Risk of rapid evolutionary escape from biomedical interventions targeting SARS-CoV-2 spike protein D Van Egeren, A Novokhodko, M Stoddard, U Tran, B Zetter, M Rogers, ... PloS one 16 (4), e0250780, 2021 | 76 | 2021 |
| Inhibitors of tumor progression loci-2 (Tpl2) kinase and tumor necrosis factor α (TNF-α) production: selectivity and in vivo antiinflammatory activity of novel 8-substituted-4 … N Green, Y Hu, K Janz, HQ Li, N Kaila, S Guler, J Thomason, ... Journal of medicinal chemistry 50 (19), 4728-4745, 2007 | 76 | 2007 |
| Synthesis and Structure− Activity Relationships of 4-alkynyloxy Phenyl Sulfanyl, Sulfinyl, and Sulfonyl Alkyl Hydroxamates as Tumor Necrosis Factor-α Converting Enzyme and … AM Venkatesan, JM Davis, GT Grosu, J Baker, A Zask, JI Levin, ... Journal of medicinal chemistry 47 (25), 6255-6269, 2004 | 76 | 2004 |
| Molecular dynamics simulation of the proline conformational equilibrium and dynamics in antamanide using the CHARMM force field JM Schmidt, R Brueschweiler, RR Ernst, RL Dunbrack Jr, D Joseph, ... Journal of the American Chemical Society 115 (19), 8747-8756, 1993 | 70 | 1993 |
