| Improved efficiency of replica exchange simulations through use of a hybrid explicit/implicit solvation model A Okur, L Wickstrom, M Layten, R Geney, K Song, V Hornak, ... Journal of Chemical Theory and Computation 2 (2), 420-433, 2006 | 180 | 2006 |
| An improved reaction coordinate for nucleic acid base flipping studies K Song, AJ Campbell, C Bergonzo, C de Los Santos, AP Grollman, ... Journal of chemical theory and computation 5 (11), 3105-3113, 2009 | 70 | 2009 |
| The unfolded state of the villin headpiece helical subdomain: computational studies of the role of locally stabilized structure L Wickstrom, A Okur, K Song, V Hornak, DP Raleigh, CL Simmerling Journal of Molecular Biology 360 (5), 1094-1107, 2006 | 65 | 2006 |
| Biaryl-bridged macrocyclic peptides: conformational constraint via carbogenic fusion of natural amino acid side chains FM Meyer, JC Collins, B Borin, J Bradow, S Liras, C Limberakis, ... The Journal of Organic Chemistry 77 (7), 3099-3114, 2012 | 62 | 2012 |
| Short hydrophobic peptides with cyclic constraints are potent glucagon-like peptide-1 receptor (GLP-1R) agonists HN Hoang, K Song, TA Hill, DR Derksen, DJ Edmonds, WM Kok, ... Journal of medicinal chemistry 58 (9), 4080-4085, 2015 | 47 | 2015 |
| Insight through molecular mechanics Poisson− Boltzmann surface area calculations into the binding affinity of triclosan and three analogues for FabI, the E. coli enoyl reductase SB Rafi, G Cui, K Song, X Cheng, PJ Tonge, C Simmerling Journal of medicinal chemistry 49 (15), 4574-4580, 2006 | 40 | 2006 |
| Structural insights for designed alanine‐rich helices: Comparing nmr helicity measures and conformational ensembles from molecular dynamics simulation K Song, JM Stewart, RM Fesinmeyer, NH Andersen, C Simmerling Biopolymers: Original Research on Biomolecules 89 (9), 747-760, 2008 | 37 | 2008 |
| Discovery of orally bioavailable selective inhibitors of the sodium-phosphate cotransporter NaPi2a (SLC34A1) KJ Filipski, MF Sammons, SK Bhattacharya, J Panteleev, JA Brown, ... ACS Medicinal Chemistry Letters 9 (5), 440-445, 2018 | 30 | 2018 |
| Computational analysis of the mode of binding of 8-oxoguanine to formamidopyrimidine-DNA glycosylase K Song, V Hornak, C de Los Santos, AP Grollman, C Simmerling Biochemistry 45 (36), 10886-10894, 2006 | 28 | 2006 |
| Identification of (R)-6-(1-(4-Cyano-3-methylphenyl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl)-2-methoxynicotinic Acid, a Highly Potent and Selective … A Casimiro-Garcia, DW Piotrowski, C Ambler, GB Arhancet, ME Banker, ... Journal of Medicinal Chemistry 57 (10), 4273-4288, 2014 | 27 | 2014 |
| Synthesis and evaluation of novel α-heteroaryl-phenylpropanoic acid derivatives as PPARα/γ dual agonists A Casimiro-Garcia, CF Bigge, JA Davis, T Padalino, J Pulaski, JF Ohren, ... Bioorganic & medicinal chemistry 17 (20), 7113-7125, 2009 | 27 | 2009 |
| Molecular basis for inhibition of the Na+/citrate transporter NaCT (SLC13A5) by dicarboxylate inhibitors AM Pajor, CA de Oliveira, K Song, K Huard, V Shanmugasundaram, ... Molecular pharmacology 90 (6), 755-765, 2016 | 21 | 2016 |
| Discovery of a novel small-molecule modulator of C–X–C chemokine receptor type 7 as a treatment for cardiac fibrosis E Menhaji-Klotz, KD Hesp, AT Londregan, AS Kalgutkar, DW Piotrowski, ... Journal of Medicinal Chemistry 61 (8), 3685-3696, 2018 | 20 | 2018 |
| Chiral sulfoxide-induced single turn peptide α-helicity Q Zhang, F Jiang, B Zhao, H Lin, Y Tian, M Xie, G Bai, AM Gilbert, ... Scientific Reports 6 (1), 38573, 2016 | 20 | 2016 |
| Identification of Morpholino-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-ones as Nonsteroidal Mineralocorticoid Antagonists DW Piotrowski, K Futatsugi, A Casimiro-Garcia, L Wei, MF Sammons, ... Journal of Medicinal Chemistry 61 (3), 1086-1097, 2018 | 19 | 2018 |
| Molecular simulations reveal a common binding mode for glycosylase binding of oxidatively damaged DNA lesions K Song, C Kelso, C de los Santos, AP Grollman, C Simmerling Journal of the American Chemical Society 129 (47), 14536-14537, 2007 | 18 | 2007 |
| Diacylglycerol acyltransferase 2 inhibitors S Cabral, K Futatsugi, D Hepworth, K Huard, DWS Kung, STM Orr, K Song US Patent 9,440,949, 2016 | 14 | 2016 |
| Structural basis for targeting the folded P-loop conformation of c-MET GW Collie, IN Michaelides, K Embrey, CJ Stubbs, U Börjesson, IL Dale, ... ACS Medicinal Chemistry Letters 12 (1), 162-167, 2020 | 13 | 2020 |
| Molecular mechanics parameters for the FapydG DNA lesion K Song, V Hornak, C De Los Santos, AP Grollman, C Simmerling Journal of computational chemistry 29 (1), 17-23, 2008 | 12 | 2008 |
| Diacylglycerol acyltransferase 2 inhibitors K Futatsugi US Patent 9,789,110, 2017 | 1 | 2017 |
