연구활동 Research activities

논문
  • [국외]
  • 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)
  • 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)
  • Polyaromatic hydrocarbon thin film layers on glass, dust, and polyurethane foam surfaces, Chemosphere 330 (2023)
  • 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)
  • Analysis of semi-volatile organic compounds in indoor dust and organic thin films by house type in South Korea, Environmental Research (2022)
  • 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)
  • Surface-dependent gas equilibrium of semi-volatile organic compounds on glass, wood, and polyurethane foam using SPME-GC/MS, Chemosphere (2022)
  • Surface-Enhanced Raman Sensing of Semi-Volatile Organic Compounds by Plasmonic Nanostructures, Nanomaterials 11 (2021)
  • 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)
  • Computational Probing of Temperature-Dependent Unfolding of a Small Globular Protein: From Cold to Heat Denaturation, Journal of Chemical Theory and Computation 17 (2021)
  • Characterization of the fragmentation behaviors of protonated alpha-cyclodextrin generated by electrospray ionization, Rapid Communications in Mass Spectrometry 35 (2021)
  • Crystal structures of Uso1 membrane tether reveal an alternative conformation in the globular head domain, Scientific Reports 10 (2020)
  • Equilibrium structures of water molecules confined within a multiply connected carbon nanotube: a molecular dynamics study , Physical Chemistry Chemical Physics 22 (2020)
  • Graphene epoxy spray on 3D-printed acrylonitrile butadiene styrene substrates as O-2 gas barrier, Applied Surface Science 497 (2019)
  • A fluoride selective water-soluble anion receptor based on a 1,2-phenylenediacetic acid and calcium ion dimer, New Journal Of Chemistry 43 (2019)
  • Can a single water molecule catalyze the OH + CH2CH2 and OH + CH2O reactions?, Atmospheric Environment 207 (2019)
  • Conformational sampling of metastable states: Tq-REM as a novel replica exchange method, Physical Chemistry Chemical Physics 19 (2017)
  • 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)
  • 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)
  • 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)
  • The contribution of polar C–H hydrogen bonds to anion binding, New Journal Of Chemistry 40 (2016)
  • Solid-Phase Total Synthesis of the Proposed Structure of Coibamide A and Its Derivative: Highly Methylated Cyclic Depsipeptides, European Journal Of Organic Chemistry (2015)
  • A fully atomistic computer simulation study of cold denaturation of a beta-hairpin, Nature Communications 5 (2014)
  • Symmetrically functionalized diketopyrrolopyrrole with alkylated thiophene moiety: from synthesis to electronic devices applications, Journal Of Materials Science 49 (2014)
  • Effects of cyclodextrin complexes acting as barriers on TiO2 nanoparticles in DSSCs, Journal Of Photochemistry And Photobiology A-Chemistry 283 (2014)
  • A docking study of enhanced intracellular survival protein from Mycobacterium tuberculosis with human DUSP16/MKP-7, Journal Of Synchrotron Radiation 20 (2013)
  • 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)
  • 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)
  • Site Specificity of OH alpha-H Abstraction Reaction for a beta-Hairpin Peptide: An Ab Initio Study, Journal of Computational Chemistry 30-3 (2011)
  • 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)
  • Carboxylate selective anion receptor based on two anthracenes with malonamide spacer, TETRAHEDRON LETTERS 52-16 (2011)
  • Free Energy Landscape of the FBP28 WW Domain by All-Atom Direct Folding Simulation, Journal of Physical Chemistry B. 114-22 (2010)
  • Variation of reaction dynamics for OH hydrogen abstraction from glycine between ab initio levels of theory, Journal of molecular modeling 16-2 (2010)
  • 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)
  • Simulation Studies on the Stabilities of Aggregates Formed by Fibril-Forming Segments of alpha-Synuclein , Journal Of Biomolecular Structure & Dynamics 27 (2009)
  • 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)
  • Crystal Structure of the TNF-α-Inducing Protein (Tipα) from Helicobacter pylori: Insights into Its DNA-Binding Activity, Journal of Molecular Biology 392 (2009)
  • Energy Landscapes Associated with the Self-Aggregation of an Alanine-Based Oligopeptide (AAKA)4, Journal of physical chemistry B 113-17 (2009)
  • Comparison of ionization behaviors of ring and linear carbohydrates in MALDI-TOFMS, International journal of mass spectrometry 279 (2009)
  • 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)
  • Free energy landscapes of a highly structured beta-hairpin peptide and its single mutant, The Journal of chemical physics 129-16 (2008)
  • A simple method of estimating sampling consistency based on free energy map distance, JOURNAL OF MOLECULAR GRAPHICS & MODELLING 27-3 (2008)
  • Interfacial interactions and dispersion relations in carbon-aluminium nanocomposite systems, Nanotechnology 19-28 (2008)
  • Direct folding studies of various alpha and beta strands using replica exchange molecular dynamics simulation, The journal of chemical physics 128-17 (2008)
  • Conformational Characteristics of Unstructured Peptides: alpha-Synuclein, journal of biomolecular structure and dynamics 25-5 (2008)
  • Computational study on the structural diversity of amyloid beta peptide (A beta(10-35)) oligomers, Journal of physical chemistry B 112-11 (2008)
  • All-atom level direct folding simulation of a ββα mini-protein, Journal of Chemical Physics 128 (2008)
  • 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)
  • Folding simulations with novel conformational search method, Journal of chemical physics 126-10 (2007)
  • 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)
  • Theoretical investigation of the photoinitiated folding of HP-36, Protein Science 15 (2006)

  •  
  • [국내]
  • Detection of benzalkonium chloride on glass surfaces using silver nanoparticles, Bulletin of the Korean Chemical Society 43 (2022)
  • Vibrational Spectroscopic Estimation of Semivolatile OrganicCompound Evaporation From Glass Surfaces, Bulletin Of The Korean Chemical Society 41 (2020)
  • Phase Transition of Confined Gold Nanoparticles:Replica Exchange Molecular Dynamics Study, Bulletin Of The Korean Chemical Society 33 (2012)
  • Computational Study on Oligomer Formation ofFibril-forming Peptide of α-Synuclein, Bulletin Of The Korean Chemical Society 33 (2012)
  • 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)
  • Computational Study of Human Calcitonin (hCT) Oligomer, Bulletin of the Korean Chemical Society 30-12 (2009)
  • Dimerization of Fibril-forming Segments of α-Synuclein, Bulletin of the Korean Chemical Society 30-8 (2009)
  • Structural properties of fibril-forming segments of α-synuclein, Bulletin of the Korean Chemical Society 30-3 (2009)
학술발표
  • 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
  • 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
  • Adsorption/desorption characteristics of SVOCs on silica glass surface and cellulose surface in living environment: Molecular Dynamics Study , 대한화학회 추계학술발표회(대한화학회), 2022-10
  • 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
  • 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
  • 유리표면에서의 반휘발성 유기화합물의 거동 특성, 한국환경보건학회 2021년 온라인 봄학술대회(한국환경보건학회), 2021-06
  • Signature of N-terminal domain (NTD) structural re-orientation aftercholesterol receive for cholesterol transport: A computational study, 대한화학회 춘계학술대회(대한화학회), 2020-07
  • Computational study of NPC family protein in complex with cholesterol, 16th Conference of the Asian Crystallographic Association(Asian Crystallographic Association), 2019-12
  • Equilibrium structures of water molecules confined within a multiplyconnected carbon nanotube: a molecular dynamics study, 대한화학회 물리분과(대한화학회), 2019-07
  • Computational study of equilibrium structures of water molecules confined within a multiply connected carbon nanotube, 한국물리학회 2019 봄 정기총회(한국물리학회), 2019-04
  • A modeling study for cholesterol binding proteins, NPC family protein, 31st. European crytallographic meeting(European crystallographic association), 2018-08
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • computational study of fibril-like oligomer formation under the explicit water, 대한화학회 106회 총회및학술발표회, 2010-10
  • 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
  • Molecular dynamics simulation studies on the stabilities of α-Snynuclein aggregates, 대한화학회 20008 추계 정기학술발표회 (대한화학회)(대한화학회), 2008-10
  • Computational study of amyloid fibril like peptide aggregation, World Association of Thepretical and Computational Chemists, 2008-09
  • A pH-dependent β-sheet registry by β-amyloid peptide using constant pH molecular dynamics simulation, 대한화학회 정기확술발표회 (대한화학회)(대한화학회), 2008-04
  • Constant pH molecular dynamics simulation of human calcitonin (hCT) oligomer, 대한화학회 2008 정기학술발표회 (대한화학회)(대한화학회), 2008-04
  • The self assembly of Ac-(AAKA)4-NH2 pepride: molecular dynamics simulation, 대학화학회 제100회총회및 학술발표회(추계)(추계), 2007-10