연구활동 Research activities
- 논문
- [국외]
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Exploring sterol transportation behavior of the Niemann-Pick C1-like 1 protein with V55L mutation: Sterol-NPC1L1 N-terminal binding energy estimation via molecular dynamics simulations,
International Journal of Modelling and Simulation
(2023)
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GPCR targeting of E3 ubiquitin ligase MDM2 by inactive β-arrestin,
Proceedings Of The National Academy Of Sciences Of The United States Of America 120
(2023)
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Polyaromatic hydrocarbon thin film layers on glass, dust, and polyurethane foam surfaces,
Chemosphere 330
(2023)
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Binding free energy of several sterols to the N-terminal domain of Niemann-Pick C1-like 1 protein due to mutation: Molecular dynamics study,
Journal of the Chinese Chemical Society
(2023)
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Analysis of semi-volatile organic compounds in indoor dust and organic thin films by house type in South Korea,
Environmental Research
(2022)
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The point mutation of the cholesterol trafficking membrane protein NPC1 may affect its proper function in more than a single step: Molecular dynamics simulation study,
Computational Biology and Chemistry
(2022)
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Surface-dependent gas equilibrium of semi-volatile organic compounds on glass, wood, and polyurethane foam using SPME-GC/MS,
Chemosphere
(2022)
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Surface-Enhanced Raman Sensing of Semi-Volatile Organic Compounds by Plasmonic Nanostructures,
Nanomaterials 11
(2021)
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Molecular dynamics study with mutation shows that N‐terminal domain structural re‐orientation in Niemann‐Pick type C1 is required for proper alignment of cholesterol transport,
Journal Of Neurochemistry 156
(2021)
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Computational Probing of Temperature-Dependent Unfolding of a Small Globular Protein: From Cold to Heat Denaturation,
Journal of Chemical Theory and Computation 17
(2021)
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Characterization of the fragmentation behaviors of protonated alpha-cyclodextrin generated by electrospray ionization,
Rapid Communications in Mass Spectrometry 35
(2021)
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Crystal structures of Uso1 membrane tether reveal an alternative conformation in the globular head domain,
Scientific Reports 10
(2020)
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Equilibrium structures of water molecules confined within a multiply connected carbon nanotube: a molecular dynamics study ,
Physical Chemistry Chemical Physics 22
(2020)
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Graphene epoxy spray on 3D-printed acrylonitrile butadiene styrene substrates as O-2 gas barrier,
Applied Surface Science 497
(2019)
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A fluoride selective water-soluble anion receptor based on a 1,2-phenylenediacetic acid and calcium ion dimer,
New Journal Of Chemistry 43
(2019)
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Can a single water molecule catalyze the OH + CH2CH2 and OH + CH2O reactions?,
Atmospheric Environment 207
(2019)
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Conformational sampling of metastable states: Tq-REM as a novel replica exchange method,
Physical Chemistry Chemical Physics 19
(2017)
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Investigation on critical structural motifs of ligands for triggering glucocorticoid receptor nuclear migration through molecular docking simulations,
Journal Of Biomolecular Structure And Dynamics 34
(2016)
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The role of the acidic domain of alpha-synuclein in amyloid fibril formation: a molecular dynamics study,
Journal Of Biomolecular Structure And Dynamics 34
(2016)
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Facile synthesis of arylthiophenyl-functionalized diketopyrrolopyrrole derivatives via direct C-H arylation: characterization and utilization in organic electronic devices,
New Journal Of Chemistry 40
(2016)
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The contribution of polar C–H hydrogen bonds to anion binding,
New Journal Of Chemistry 40
(2016)
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Solid-Phase Total Synthesis of the Proposed Structure of Coibamide A and Its Derivative: Highly Methylated Cyclic Depsipeptides,
European Journal Of Organic Chemistry
(2015)
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A fully atomistic computer simulation study of cold denaturation of a beta-hairpin,
Nature Communications 5
(2014)
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Symmetrically functionalized diketopyrrolopyrrole with alkylated thiophene moiety: from synthesis to electronic devices applications,
Journal Of Materials Science 49
(2014)
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Effects of cyclodextrin complexes acting as barriers on TiO2 nanoparticles in DSSCs,
Journal Of Photochemistry And Photobiology A-Chemistry 283
(2014)
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A docking study of enhanced intracellular survival protein from Mycobacterium tuberculosis with human DUSP16/MKP-7,
Journal Of Synchrotron Radiation 20
(2013)
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Site Specificity on OH alpha-H Abstraction Reaction for a Zwitterionic beta-Hairpin Peptide in Aqueous Solution: A Theoretical Investigation,
JOURNAL OF PHYSICAL CHEMISTRY B 117
(2013)
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Multiple stepwise pattern for potential of mean force in unfolding the thrombin binding aptamer in complex with Sr(2+) ,
THE JOURNAL OF CHEMICAL PHYSICS 135-22
(2011)
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Site Specificity of OH alpha-H Abstraction Reaction for a beta-Hairpin Peptide: An Ab Initio Study,
Journal of Computational Chemistry 30-3
(2011)
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Formation of metal complex ions from amino acid in the presence of Li(+), Na(+) and K(+) by electrospray ionization: metal replacement of hydrogen in the ligands ,
Journal of mass spectrometry 46-5
(2011)
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Carboxylate selective anion receptor based on two anthracenes with malonamide spacer,
TETRAHEDRON LETTERS 52-16
(2011)
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Free Energy Landscape of the FBP28 WW Domain by All-Atom Direct Folding Simulation,
Journal of Physical Chemistry B. 114-22
(2010)
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Variation of reaction dynamics for OH hydrogen abstraction from glycine between ab initio levels of theory,
Journal of molecular modeling 16-2
(2010)
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Docking study of the precursor peptide of matoparan onto its putative processing enzyme, dipeptidyl peptidase IV: a revisit to molecular ticketing,
Journal of computer aided molecular design 24-3
(2010)
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Simulation Studies on the Stabilities of Aggregates Formed by Fibril-Forming Segments of alpha-Synuclein ,
Journal Of Biomolecular Structure & Dynamics 27
(2009)
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All-atom ab initio native structure prediction of a mixed fold (1FME): A comparison of structural and folding characteristics of various ββα miniproteins,
Jjournal of chemical physics 131-19
(2009)
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Crystal Structure of the TNF-α-Inducing Protein (Tipα) from Helicobacter pylori: Insights into Its DNA-Binding Activity,
Journal of Molecular Biology 392
(2009)
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Energy Landscapes Associated with the Self-Aggregation of an Alanine-Based Oligopeptide (AAKA)4,
Journal of physical chemistry B 113-17
(2009)
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Comparison of ionization behaviors of ring and linear carbohydrates in MALDI-TOFMS,
International journal of mass spectrometry 279
(2009)
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Site Specificity of the C-H Bond Dissociation Energy for a Naturally Occurring β-Hairpin Peptide - An Ab Initio Study,
Journal of computational chemistry 30-3
(2009)
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Free energy landscapes of a highly structured beta-hairpin peptide and its single mutant,
The Journal of chemical physics 129-16
(2008)
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A simple method of estimating sampling consistency based on free energy map distance,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING 27-3
(2008)
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Interfacial interactions and dispersion relations in carbon-aluminium nanocomposite systems,
Nanotechnology 19-28
(2008)
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Direct folding studies of various alpha and beta strands using replica exchange molecular dynamics simulation,
The journal of chemical physics 128-17
(2008)
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Conformational Characteristics of Unstructured Peptides: alpha-Synuclein,
journal of biomolecular structure and dynamics 25-5
(2008)
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Computational study on the structural diversity of amyloid beta peptide (A beta(10-35)) oligomers,
Journal of physical chemistry B 112-11
(2008)
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All-atom level direct folding simulation of a ββα mini-protein,
Journal of Chemical Physics 128
(2008)
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Consistent free energy landscapes and thermodynamic properties of small proteins based on a single all-atom force field employing an implicit solvation,
Journal of Chemical Physics 127
(2007)
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Folding simulations with novel conformational search method,
Journal of chemical physics 126-10
(2007)
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Direct folding simulation of -helices and -hairpins based on a single all-atom force field with an implicit solvation model,
Proteins: Structure, Function, and Bioinformatics 66
(2007)
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Theoretical investigation of the photoinitiated folding of HP-36,
Protein Science 15
(2006)
- [국내]
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Detection of benzalkonium chloride on glass surfaces using silver nanoparticles,
Bulletin of the Korean Chemical Society 43
(2022)
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Vibrational Spectroscopic Estimation of Semivolatile OrganicCompound Evaporation From Glass Surfaces,
Bulletin Of The Korean Chemical Society 41
(2020)
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Phase Transition of Confined Gold Nanoparticles:Replica Exchange Molecular Dynamics Study,
Bulletin Of The Korean Chemical Society 33
(2012)
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Computational Study on Oligomer Formation ofFibril-forming Peptide of α-Synuclein,
Bulletin Of The Korean Chemical Society 33
(2012)
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On the Structural Stability of a Short Three Stranded β-sheet Peptide (Betanova): replica exchange molecular dynamics simulation study,
Bulletin of Korean Chemical Society 31-8
(2010)
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Computational Study of Human Calcitonin (hCT) Oligomer,
Bulletin of the Korean Chemical Society 30-12
(2009)
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Dimerization of Fibril-forming Segments of α-Synuclein,
Bulletin of the Korean Chemical Society 30-8
(2009)
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Structural properties of fibril-forming segments of α-synuclein,
Bulletin of the Korean Chemical Society 30-3
(2009)
- 학술발표
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Binding free energiy of several sterols to the NPC1L1 NTD due to mutation: molecular dynamics study,
The 17th conference of the asian crystallographic association(Asian crystallographic association),
2022-11
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How the Dust in Our Living Environment Serves As An Adsorbent for Hazardous Semi-Volatile Organic Compounds?: Molecular Dynamics Simulation Study,
대한화학회 추계학술발표회(대한화학회),
2022-10
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Adsorption/desorption characteristics of SVOCs on silica glass surface and cellulose surface in living environment: Molecular Dynamics Study ,
대한화학회 추계학술발표회(대한화학회),
2022-10
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More than a single effect by a single point mutation: Molecular dynamics simulation of NPC1,
33rd EUROPEAN CRYSTALLOGRAPHY MEETING IN VERSAILLES(Europian crystallographic association),
2022-08
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How the point mutation of NPC1 can affect the cholesterol transport efficiency: Molecular dynamics study,
25th Congress and General Assembly of the International Union of Crystallography( International Union of Crystallography),
2021-08
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유리표면에서의 반휘발성 유기화합물의 거동 특성,
한국환경보건학회 2021년 온라인 봄학술대회(한국환경보건학회),
2021-06
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Signature of N-terminal domain (NTD) structural re-orientation aftercholesterol receive for cholesterol transport: A computational study,
대한화학회 춘계학술대회(대한화학회),
2020-07
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Computational study of NPC family protein in complex with cholesterol,
16th Conference of the Asian Crystallographic Association(Asian Crystallographic Association),
2019-12
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Equilibrium structures of water molecules confined within a multiplyconnected carbon nanotube: a molecular dynamics study,
대한화학회 물리분과(대한화학회),
2019-07
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Computational study of equilibrium structures of water molecules confined within a multiply connected carbon nanotube,
한국물리학회 2019 봄 정기총회(한국물리학회),
2019-04
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A modeling study for cholesterol binding proteins, NPC family protein,
31st. European crytallographic meeting(European crystallographic association),
2018-08
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Equilibrium structures of water molecules confined inside a multiply-connected carbon nanotube: A molecular dynamics study,
Americal Physics Society meeting(Americal Physics Society),
2018-03
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Understanding of cholesterol-binding protein structure with molecular dynamics,
24th Congress and general assembly of the international union of crystallography(international union of crystallography),
2017-08
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Similarity and Difference of Two Cholesterol Binding proteins: NTD of NPC1L1 and NPC1,
14th CONFERENCE OF THE ASIAN CRYSTALLOGRAPHY ASSOCIATION(The International Union of Crystallography),
2016-12
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Binding modes of cholesterol bind proteins NPC1L1 and NPC1 withcholesterol: A docking study,
The 13th conference of the Asian crystallographic Association(International Union of Crystallography),
2015-12
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On the Structural Featuresof Acetylation of Enhanced IntracellularSurvival (Eis) from Mycobacteriumtuberculosis by MKP-7: Docking Study usingHADDOCK.,
Europian Crystallographic Meeting(Europian crystallographic Association),
2013-08
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Crystal structure of the TNF-α inducing protein (Tipα) from Helicobacter pylori: DNA docking study,
XXII IUCr Congress(Acta Crystallographica Section A: Foundations of crystallography)(Acta Crystallographica Section A: Foundations of crystallography),
2011-08
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computational study of fibril-like oligomer formation under the explicit water,
대한화학회 106회 총회및학술발표회,
2010-10
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All-atom level computational study of peptide aggregation into protofibril structures(The 2nd KIAS international symposium on recent progress in computer simulations in molceular sciences),
Korea Institute of Advanced study (KIAS)(KIAS),
2009-06
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Molecular dynamics simulation studies on the stabilities of α-Snynuclein aggregates,
대한화학회 20008 추계 정기학술발표회 (대한화학회)(대한화학회),
2008-10
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Computational study of amyloid fibril like peptide aggregation,
World Association of Thepretical and Computational Chemists,
2008-09
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A pH-dependent β-sheet registry by β-amyloid peptide using constant pH molecular dynamics simulation,
대한화학회 정기확술발표회 (대한화학회)(대한화학회),
2008-04
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Constant pH molecular dynamics simulation of human calcitonin (hCT) oligomer,
대한화학회 2008 정기학술발표회 (대한화학회)(대한화학회),
2008-04
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The self assembly of Ac-(AAKA)4-NH2 pepride: molecular dynamics simulation,
대학화학회 제100회총회및 학술발표회(추계)(추계),
2007-10