Kye Won Wang
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View article: Dynamic docking of small molecules targeting RNA CUG repeats causing myotonic dystrophy type 1
Dynamic docking of small molecules targeting RNA CUG repeats causing myotonic dystrophy type 1 Open
View article: CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs
CHARMM-GUI Implicit Solvent Modeler for Various Generalized Born Models in Different Simulation Programs Open
Implicit solvent models are widely used because they are advantageous to speed up simulations by drastically decreasing the number of solvent degrees of freedom, which allows one to achieve long simulation time scales for large system size…
View article: Ribonuclease recruitment using a small molecule reduced c9ALS/FTD r(G <sub>4</sub> C <sub>2</sub> ) repeat expansion in vitro and in vivo ALS models
Ribonuclease recruitment using a small molecule reduced c9ALS/FTD r(G <sub>4</sub> C <sub>2</sub> ) repeat expansion in vitro and in vivo ALS models Open
Small-molecule recruitment of an endogenous nuclease rescues pathologies associated with c9ALS/FTD in vivo by targeting an RNA repeat expansion.
View article: Massively Parallel Optimization of the Linker Domain in Small Molecule Dimers Targeting a Toxic r(CUG) Repeat Expansion
Massively Parallel Optimization of the Linker Domain in Small Molecule Dimers Targeting a Toxic r(CUG) Repeat Expansion Open
RNA contributes to disease pathobiology and is an important therapeutic target. The downstream biology of disease-causing RNAs can be short-circuited with small molecules that recognize structured regions. The discovery and optimization of…
View article: A general fragment-based approach to identify and optimize bioactive ligands targeting RNA
A general fragment-based approach to identify and optimize bioactive ligands targeting RNA Open
Significance The development of selective bioactive compounds that target RNA structures is difficult. Here we report an approach to identify low molecular weight fragments that bind to a cancer-causing RNA. By determining where the fragme…
View article: Structural Features of Small Molecules Targeting the RNA Repeat Expansion That Causes Genetically Defined ALS/FTD
Structural Features of Small Molecules Targeting the RNA Repeat Expansion That Causes Genetically Defined ALS/FTD Open
Genetically defined amyotrophic lateral sclerosis (ALS) and frontotemporal dementia (FTD), collectively named c9ALS/FTD, are triggered by hexanucleotide GGGGCC repeat expansions [r(G4C2)exp] within the C…
View article: A Small Molecule that Binds an RNA Repeat Expansion Stimulates Its Decay via the Exosome Complex
A Small Molecule that Binds an RNA Repeat Expansion Stimulates Its Decay via the Exosome Complex Open
View article: Design of a small molecule that stimulates vascular endothelial growth factor A enabled by screening RNA fold–small molecule interactions
Design of a small molecule that stimulates vascular endothelial growth factor A enabled by screening RNA fold–small molecule interactions Open
View article: Macrocyclization of a Ligand Targeting a Toxic RNA Dramatically Improves Potency
Macrocyclization of a Ligand Targeting a Toxic RNA Dramatically Improves Potency Open
RNA molecules both contribute to and are causative of many human diseases. One method to perturb RNA function is to target its structure with small molecules. However, discovering bioactive ligands for RNA targets is challenging. Here, we …
View article: Development of a coarse-grained lipid model, LIME 2.0, for DSPE using multistate iterative Boltzmann inversion and discontinuous molecular dynamics simulations
Development of a coarse-grained lipid model, LIME 2.0, for DSPE using multistate iterative Boltzmann inversion and discontinuous molecular dynamics simulations Open
View article: A small molecule that binds an RNA repeat expansion stimulates its decay via the exosome complex
A small molecule that binds an RNA repeat expansion stimulates its decay via the exosome complex Open
We describe the design of a small molecule that binds the structure of a r(CUG) repeat expansion [r(CUG) exp ] and reverses molecular defects in two diseases mediated by the RNA - myotonic dystrophy type 1 (DM1) and Fuchs endothelial corne…
View article: Small-molecule targeted recruitment of a nuclease to cleave an oncogenic RNA in a mouse model of metastatic cancer
Small-molecule targeted recruitment of a nuclease to cleave an oncogenic RNA in a mouse model of metastatic cancer Open
As the area of small molecules interacting with RNA advances, general routes to provide bioactive compounds are needed as ligands can bind RNA avidly to sites that will not affect function. Small-molecule targeted RNA degradation will thus…
View article: CCDC 1912054: Experimental Crystal Structure Determination
CCDC 1912054: Experimental Crystal Structure Determination Open
View article: Development of Computer Simulation Models for Drug Delivery Applications.
Development of Computer Simulation Models for Drug Delivery Applications. Open
View article: Development of a simple coarse-grained DNA model for analysis of oligonucleotide complex formation
Development of a simple coarse-grained DNA model for analysis of oligonucleotide complex formation Open
In this paper, we develop a coarse-grained nucleotide model for the purpose of simulating large-scale aptamer-based hydrogel network formation in future research. In the model, each nucleotide is represented by a single interaction site co…