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RESEARCH PAPER · Journal of the American Chemical Society · 2008

Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double Hydroxides

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Computer Simulation Study of the Structural Stability and Materials Properties of DNA-Intercalated Layered Double HydroxidesOriginalRole of Host Layer Flexibility in DNA Guest Intercalation Revealed by Computer Simulation of Layered Nanomaterials63Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment41A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix54Determining materials properties of natural composites using molecular simulation23Layered nanomaterials for green materials215Molecular models and simulations of layered materials284Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals89Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model54Synthesis, sustained release properties of magnetically functionalized organic–inorganic materials: Amoxicillin anions intercalated magnetic layered double hydroxides via calcined precursors at room temperature59Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments23First principles study of microscopic structures and layer-anion interactions in layered double hydroxides intercalated various univalent anions20Surface and Intercalation Chemistry of Polycarboxylate Copolymers in Cementitious Systems115The Structural Directing Role of Water and Hydroxyl Groups in the Synthesis of Beta Zeolite Polymorphs27Benzocarbazole anions intercalated layered double hydroxide and its tunable fluorescence33Thin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study44pH-induced fabrication of DNA/chitosan/α-ZrP nanocomposite and DNA release9Influence of Montmorillonite on Nucleotide Oligomerization Reactions: A Molecular Dynamics Study28Intercalation of Ethylene Glycol into Yttrium Hydroxide Layered Materials30Modeling Layered‐Mineral Organic Interactions2Density functional theory study on the influence of cation ratio on the host layer structure of Zn/Al double hydroxides23Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids62Plane-Wave Density Functional Theory Study on the Structural and Energetic Properties of Cation-Disordered Mg−Al Layered Double Hydroxides53Structure and Dynamics of Multiple Cationic Vectors−siRNA Complexation by All-Atomic Molecular Dynamics Simulations42Structure, Dynamics, and Energetics of siRNA−Cationic Vector Complexation: A Molecular Dynamics Study47Computer Modeling Study for Intercalation of Drug Heparin into Layered Double Hydroxide17Bioinspired Layered Nanomaterials in Medical Therapy3Biomedical Applications of Layered Double Hydroxides5Clay Minerals Mediate Folding and Regioselective Interactions of RNA: A Large-Scale Atomistic Simulation Study69Crystal chemistry of natural layered double hydroxides. I. Quintinite-2H-3c from the Kovdor alkaline massif, Kola peninsula, Russia41A Lattice‐Engineering Route to Heterostructured Functional Nanohybrids46Integrated bio-inorganic hybrid systems for nano-forensics57Layered Double Hydroxides as Controlled Release Materials13Recent advances in photofunctional guest/layered double hydroxide host composite systems and their applications: experimental and theoretical perspectives92Structural adjustment during intercalation of macrocyclic crown ether into LDH via swelling/restoration reaction: staging formation and mechanism insights31Synthesis and characterization of multi-lamellar mesostructured hydroxyapatites using a series of fatty acids20Tracking the Structural Dynamics of Hybrid Layered Double Hydroxides18An overview on strategies towards clay-based designer catalysts for green and sustainable catalysis243Adsorption and separation of proteins by a synthetic hydrotalcite33Structural change from homogenous structure to staging in benzoic acid intercalated LDH: experimental and molecular dynamics simulation insights17Structure and luminescence behaviour of as-synthesized, calcined, and restored MgAlEu-LDH with high crystallinity39Theory, modelling and simulation in origins of life studies75Stability of free and mineral-protected nucleic acids: Implications for the RNA world32Elements of Metabolic Evolution52Poly(vinly alcohol)/nano-sized layered double hydroxides nanocomposite hydrogels prepared by cyclic freezing and thawing20Layer-by-layer assembly and morphological characterizations of DNA/layered double hydroxide thin films14Molecular Simulation of Carbon Dioxide Capture by Montmorillonite Using an Accurate and Flexible Force Field337A REVIEW OF HIGH PERFORMANCE COMPUTING FOUNDATIONS FOR SCIENTISTS24Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment11A new method for fast intercalation of bulk crown ether guest into LDH23Layered Double Hydroxides Nanohybrid Intercalation with Folic Acid Used as Delivery System and their Controlled Release Properties16A facile synthesis of strong near infrared fluorescent layered double hydroxide nanovehicles with an anticancer drug for tumor optical imaging and therapy60Hemoglobin/DNA/layered double hydroxide composites for biosensing applications16Interactions of Clay Minerals with RNA Components4Molecular Simulation of Clay Minerals20Regular assembly of 9-fluorenone-2,7-dicarboxylate within layered double hydroxide and its solid-state photoluminescence: a combined experiment and computational study27Influence of Surface Chemistry and Charge on Mineral–RNA Interactions41Co‐Assembly of LDH Nanosheets with Crown Ethers: Structural Transformation and Water‐Adsorption Behavior13Influences of polyhydric alcohol co-solvents on the hydration and thermal stability of MgAl-LDH obtained via hydrothermal synthesis37Nanoscale simulation of Na-Montmorillonite hydrate under basin conditions, application of CLAYFF force field in parallel GCMC39Polyol-modified layered double hydroxides with attenuated basicity for a truly reversible capture of CO243Fibrous clays based bionanocomposites249Polymer–inorganic supramolecular nanohybrids for red, white, green, and blue applications115Prebiotic Systems Chemistry: New Perspectives for the Origins of Life929A review of High Performance Computing8Molecular dynamics simulation of strong interaction mechanisms at wet interfaces in clay–polysaccharide nanocomposites33Layered zirconium phosphonate with inorganic–organic hybrid structure: Preparation and its assembly with DNA7The protective effect of layered double hydroxide against damage to DNA induced by heavy metals19Interactions of Kaolin Minerals in the Environment44Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale63Understanding the thermal motion of the luminescent dyes in the dye–surfactant cointercalated ZnAl-layered double hydroxides: a molecular dynamics study16Bio-Layered Double Hydroxides Nanohybrids for Theranostics Applications30Progress on layered hydrotalcite (HT) materials as potential support and catalytic materials129Preparation and Regulating Cell Adhesion of Anion-Exchangeable Layered Double Hydroxide Micropatterned Arrays25Two‐Dimensional Hybrid Materials: Transferring Technology from Biology to Society7Two-dimensional gold nanostructures with high activity for selective oxidation of carbon–hydrogen bonds193Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery2Combined In Situ and In Silico Studies of Guest Intercalation into the Layered Double Hydroxide [LiAl2(OH)6]X·yH2O4Structure, molecular simulation, and release of a spirin from intercalated Zn–Al-layered double hydroxides41One-pot synthesis of Pt catalysts based on layered double hydroxides: an application in propane dehydrogenation26Direct Synthesis of Unilamellar MgAl-LDH Nanosheets and Stacking in Aqueous Solution70Progress in layer-by-layer assembly method of nanocomposite film based on layered double hydroxides1Inorganic layered double hydroxides as a 4-hexyl resorcinol delivery system for topical applications10Facile Fabrication of Hierarchical Flower-Like BSA/Layered Double Hydroxide Hybrids3Emerging trends in eco-compliant, synergistic, and hybrid assembling of multifunctional polymeric bionanocomposites79Cadmium–Aluminum Layered Double Hydroxide Microspheres for Photocatalytic CO2 Reduction39Preparation and optimization of a drug delivery system based on berberine chloride-immobilized MgAl hydrotalcite37Protein–Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure41Clay-lipid nanohybrids: towards influenza vaccines and beyond10Kinetics of intercalation of fluorescent probes in magnesium–aluminium layered double hydroxide within a multiscale reaction–diffusion framework114.37 Layered Double Hydroxides as Controlled Release Materials7Study of the Thermal Stability of Hydrotalcite and Carbon Dioxide Capture Capacity of Hydrotalcite-derived Mixed Oxides using Molecular Dynamics Simulation0Soil Organic Matter (SOM): Molecular Simulations0Adsorption of Oligo-DNA on Magnesium Aluminum-Layered Double-Hydroxide Nanoparticle Surfaces: Mechanistic Implication in Gene Delivery32Estudo espectroscópico da intercalação de aminoácidos em hidróxidos duplos lamelares: perspectivas astrobiológicas.1Isolation and Stabilization of LDH 2D Crystals with Ultrahigh Surface Exposure via Polymer Gel Formation5Preparation and Characterization of the Magnetic Layered Double Hydroxide - DNA Delivery System12D Nanostructured Metal Hydroxides with Gene Delivery and Theranostic Functions; A Comprehensive Review58Supramolecular Association Impacts Biomolecule Adsorption onto Goethite29Two-Dimensional Nanomaterials in Cancer Theranostics19Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces90Figuring out how life first took off is (much like) rocket science!2정보 융합 나노하이브리드 시스템의 이해1Incorporation of Antibacterial Natural Extract into Layered Double Hydroxide through Memory Effect for Antibacterial Materials1Fabrication, assembly, and optoelectric properties of layered double hydroxide/conjugated polymer nanocomposites2Layered intercalation compounds: Mechanisms, new methodologies, and advanced applications147Adsorption of nucleotides on clay surfaces: Effects of mineral composition, pH and solution salts19Six ‘Must-Have’ Minerals for Life’s Emergence: Olivine, Pyrrhotite, Bridgmanite, Serpentine, Fougerite and Mackinawite43Periodic charge matching driven immobilization of gentamicin in nanoclays for stable and long-term antibacterial coating5Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study212(5H)-Furanone and 5-Hydroxy-2(5H)-furanone: Reactions and Syntheses Based on Them9Origin of Life0Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces350Active Corrosion Protection Surfaces Based on Layered Double Hydroxides Nanocontainers: A Computational Study0Atomistic Insight into the Hydration States of Layered Double Hydroxides23Size and surface charge effect of layered double hydroxide particles upon blood cells11Topology dependent modification of layered double hydroxide for therapeutic and diagnostic platform33Determination of layer charge density in expandable phyllosilicates with alkylammonium ions: A combined experimental and theoretical assessment of the method11Surface modification of two-dimensional layered double hydroxide nanoparticles with biopolymers for biomedical applications87Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases0A route for long-term DNA preservation through nanoconfinement in smectites8Selective Adsorption of Organic Micro-Pollutants by Smectite Clays Revealed from Atomistic Simulations3Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study4Exploring metal-organic frameworks in gene delivery: From prostate to lung therapeutics12Mariakrite, [Ca4Al2(OH)12(H2O)4][Fe2S4]: A new mineral and the first layered double hydroxide intercalated with dithioferrate (iron disulfide) chains2Dimensional precision in DNA affinity by layered double hydroxides with length and size selectivity0Metal-organic frameworks for CRISPR/Cas9 gene editing delivery: Innovations in therapeutic and diagnostic applications3A REVIEW OF HIGH PERFORMANCE COMPUTING FOUNDATIONS FOR SCIENTISTS23

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  1. Role of Host Layer Flexibility in DNA Guest Intercalation Revealed by Computer Simulation of Layered Nanomaterials

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  2. Intercalation of Sulfonate into Layered Double Hydroxide: Comparison of Simulation with Experiment

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  3. A combined study based on experiment and molecular dynamics: perylene tetracarboxylate intercalated in a layered double hydroxide matrix

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  8. Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model

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  9. Synthesis, sustained release properties of magnetically functionalized organic–inorganic materials: Amoxicillin anions intercalated magnetic layered double hydroxides via calcined precursors at room temperature

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  10. Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments

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  12. Surface and Intercalation Chemistry of Polycarboxylate Copolymers in Cementitious Systems

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  13. The Structural Directing Role of Water and Hydroxyl Groups in the Synthesis of Beta Zeolite Polymorphs

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  14. Benzocarbazole anions intercalated layered double hydroxide and its tunable fluorescence

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  15. Thin film of coumarin-3-carboxylate and surfactant co-intercalated layered double hydroxide with polarized photoluminescence: a joint experimental and molecular dynamics study

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  17. Influence of Montmorillonite on Nucleotide Oligomerization Reactions: A Molecular Dynamics Study

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  18. Intercalation of Ethylene Glycol into Yttrium Hydroxide Layered Materials

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  19. Modeling Layered‐Mineral Organic Interactions

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  21. Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids

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  38. Adsorption and separation of proteins by a synthetic hydrotalcite

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  39. Structural change from homogenous structure to staging in benzoic acid intercalated LDH: experimental and molecular dynamics simulation insights

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  40. Structure and luminescence behaviour of as-synthesized, calcined, and restored MgAlEu-LDH with high crystallinity

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  43. Elements of Metabolic Evolution

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  44. Poly(vinly alcohol)/nano-sized layered double hydroxides nanocomposite hydrogels prepared by cyclic freezing and thawing

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  45. Layer-by-layer assembly and morphological characterizations of DNA/layered double hydroxide thin films

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  47. A REVIEW OF HIGH PERFORMANCE COMPUTING FOUNDATIONS FOR SCIENTISTS

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  48. Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment

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  49. A new method for fast intercalation of bulk crown ether guest into LDH

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  50. Layered Double Hydroxides Nanohybrid Intercalation with Folic Acid Used as Delivery System and their Controlled Release Properties

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