Kun Song
Kun Song
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Diacylglycerol acyltransferase 2 inhibitors
S Cabral, K Futatsugi, D Hepworth, K Huard, DWS Kung, STM Orr, K Song
US Patent 9,440,949, 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
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
Diacylglycerol acyltransferase 2 inhibitors
K Futatsugi
US Patent 9,789,110, 2017
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