Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials
スポンサーリンク
概要
- 論文の詳細を見る
Controlling of protein adsorption on polymeric surfaces is one of the major challenges for developing novel biomaterials. To clarify microscopic mechanisms on the suppression of protein adsorption, identification of crucial factors for achieving excellent biocompatibility is significant. In this study, free energy calculations are introduced to assess the biocompatibility of two types of material: poly(2-hydroxyethyl methacrylate) (PHEMA) and poly(vinyl alcohol) (PVA). Free energy profiles are evaluated for an amino acid residue approaching their repeat unit in explicit water molecules from molecular dynamics simulations. Although PHEMA and PVA are generally both hydrophilic, the predicted profiles become remarkably different from each other. The profile for PHEMA shows nearly flat profiles, while the profile for PVA shows energetically stable minimum. These results theoretically demonstrate that hydrophilicity is not a crucial factor for achieving excellent biocompatibility, although it can be a prerequisite.
著者
-
Suzuki Ai
New Ind. Creation Hatchery Center Tohoku Univ.
-
Takaba Hiromitsu
Department Of Applied Chemistry Graduate School Of Engineering Tohoku University
-
Nagumo Ryo
Department Of Chemical System Engineering The University Of Tokyo
-
Akamatsu Kazuki
Department Of Chemical System Engineering The University Of Tokyo
-
Miura Ryuji
New Industry Creation Hatchery Center, Tohoku University
-
Hatakeyama Nozomu
New Industry Creation Hatchery Center, Tohoku University
-
Miyamoto Akira
New Industry Creation Hatchery Center (NICHe), Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan
-
Nagumo Ryo
Department of Materials Science and Engineering, Nagoya Institute of Technology
関連論文
- Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO
- Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
- Tight-Binding Quantum Chemistry Study on Excitation Properties of Perylene with Acrylic Acid on Anatase (001) Surface
- Sintering inhibition mechanism of Pt on cerium oxide using ultra accelerated quantum chemical molecular dynamics (第106回触媒討論会B講演予稿)
- A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
- Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface
- Development of Multi-Scale Electrical Conductivity Simulator with the Joule Heating Module and its Application to Polycrystalline SiO_2
- Influence of Chemical Topology on the Electrical Properties of Carbon Black-A Theoretical Study
- Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
- Development of the multi-scale simulator for the dye-sensitized TiO_2 nanoporous electrode based on quantum chemical calculation
- Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
- A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide
- Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
- Development of A Combined Thermal Conductivity Prediction Simulator Including Conduction Electron and Lattice Vibration Effects
- Theoretical Study on the Electronic and Structural Properties of p-Type Transparent Conducting Metal Oxides
- Development of Accelerated Large-Scale Electronic Structure Calculation Program for Designing of Rare Earth Phosphors
- SIM-01 MD SIMULATION ON THE RESPONSE SPEED OF HYDRAULIC FLUID(Simulations of Micro/Nano Scale Phenomena I,Technical Program of Oral Presentations)
- Molecular Dynamics and Quantum Chemical Molecular Dynamics Approach to Design of MgO Protecting Layer in Plasma Display
- SIM-11 A NEW APPROACH ON CALCULATION OF VISCOSITIES OF COMPLEX LIQUIDS USING ULTRA-ACCELERATED QUANTUM CHEMICAL MOLECULAR DYNAMICS(Simulations of Micro/Nano Scale Phenomena III,Technical Program of Oral Presentations)
- Computational Chemistry Study of Diamond-like Carbon : Functions and Structure Control by Frictional Force
- Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO
- Theoretical study on the electrical properties of conducting carbon based materials
- Dielectric Breakdown Simulation by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
- Development of New Calculation Method for Rare Earth Element and Large Scale Electronic Structure Calculation of Blue Phosphor BaMgAl_O_:Eu^
- Tight-Binding Molecular Dynamics Study of Hydrogen Molecule Inside Silicon Crystal
- Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
- Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
- Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
- Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
- Theoretical Calculations on Electronic Structure and Catalytic Reaction of Organo-f-element Complexes
- Theoretical investigation on counter ion directed asymmetric gold catalyzed hydroamination: reaction mechanism and origin of enantioselectivity (第103回触媒討論会B講演予稿 資源有効利用のための触媒化学)
- Molecular Modeling of Gas Permeation through an Amorphous Microporous Silica Membrane
- Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
- A Methodology to Estimate Transport Diffusivities in 'Single-File' Permeation through Zeolite Membranes Using Molecular Simulations
- Direct Observation of Hydrogen Production from an Alcohol Polymer Stimulated by Surface Electron Current
- Development of Enzyme-Encapsulated Microcapsule Reactors with Ion-Responsive Shell Membranes
- Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode
- Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells
- Computational Study on Carrier Injection in Ca/Poly(9,9$'$-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
- Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study
- Non-Equilibrium Dynamic Monte Carlo Simulations on Methane and Ethylene Permeations through MFI-type Silicalite Membranes
- Development of Multiscale Simulator for Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation
- Permeation properties of PMMA and silica particles through MF membranes in dead-end mode
- Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO
- Crossflow Ultrafiltration Properties of Monodisperse Nanoparticle Suspensions in Laminar Flow
- Depth Profile Prediction on Low Energy Boron Implantation Process by Tight-Binding Quantum Chemical Molecular Dynamics
- Direct Simulation Model of Concentrated Particulate Flow in Pressure-Driven Dead-End Microfiltration
- Two-Dimensional Simulation of Lift Velocities of Spherical Particles in Crossflow Microfiltration
- Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation
- Adsorption of atomic hydrogen on A-Al2O3 by hydrogen spillover: a quantum chemical molecular dynamics study (第104回触媒討論会B講演予稿)
- Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces
- A Theoretical Design of Surface Modifiers for Suppression of Membrane Fouling: Potential of Poly(2-methoxyethylacrylate)
- Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2
- Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model
- A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase
- Fixing Atmospheric Nitrogen into Alcohol and Simultaneous Generation of Hydrogen on the Atomic Force Microscopy (AFM) Tip
- Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements
- Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
- Effect of Surface Termination on Superlow Friction of Diamond Film: A Theoretical Study
- Theoretical Investigation of the Photophysical Properties of Black Dye Sensitizer [(H3-tctpy)M(NCS)3]- ($\text{M} = \text{Fe}$, Ru, Os) in Dye Sensitized Solar Cells
- Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides
- Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
- Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials
- Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly $4 f$ Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method
- Tight-Binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process
- A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
- Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration
- Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells
- Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials
- Application of Reaction Time Accelerating Molecular Dynamic to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization
- Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers
- Permeation Properties of PMMA and Silica Particles through MF Membranes in Dead-End Mode
- Preparation of Uniform-Sized Poly[methacryloxypropyl Tris(trimethylsiloxy)silane] Microspheres via Shirasu Porous Glass Membrane Emulsification Technique
- Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials