Faculty Profiles - Shinoda Wataru

Papers - Shinoda Wataru

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Free energy of cell-penetrating peptide through lipid bilayer membrane: coarse-grained model simulation Reviewed

S. Kawamoto, M. Takasu, T. Miyakawa, T. Oda, H. Saito, S. Futaki, H. Nagao, W. Shinoda

Progress in Theoretical Chemistry and Physics 26 503 - 511 2012

Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics Reviewed

Benjamin G. Levine, David N. LeBard, Russell DeVane, Wataru Shinoda, Axel Kohlmeyer, Michael L. Klein

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 7 ( 12 ) 4135 - 4145 2011.12

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

The computational design of advanced materials based on surfactant self-assembly without ever stepping foot in the laboratory is an important goal, but there are significant barriers to this approach, because of the limited spatial and temporal scales accessible by computer simulations. In this paper, we report our work to bridge the gap between laboratory and computational time scales by implementing the coarse-grained (CG) force field previously reported by Shinoda et al. [Shinoda, W.; DeVane, R.; Klein, M. L. Mol. Simul. 2007, 33, 27-36] into the HOOMD-Blue graphical processing unit (GPU)-accelerated molecular dynamics (MD) software package previously reported by Anderson et al. [Anderson, J. A.; Lorenz, C. D.; Travesset, A. J. Comput. Phys. 2008, 227, 5342-5359]. For a system of 25 750 particles, this implementation provides performance on a single GPU, which is superior to that of a widely used parallel MD simulation code running on an optimally sized CPU-based cluster. Using our GPU setup, we have collected 0.6 ms of MD trajectory data for aqueous solutions of 7 different nonionic polyethylene glycol (PEG) surfactants, with most of the systems studied representing similar to 1 000 000 atoms. From this data, we calculated various properties as a function of the length of the hydrophobic tails and PEG head groups. Specifically, we determined critical micelle concentrations (CMCs), which are in good agreement with experimental data, and characterized the size and shape of micelles. However, even with the microsecond trajectories employed in this study, we observed that the micelles composed of relatively hydrophobic surfactants are continuing to grow at the end of our simulations. This suggests that the final micelle size distributions of these systems are strongly dependent on initial conditions and that either longer simulations or advanced sampling techniques are needed to properly sample their equilibrium distributions. Nonetheless, the combination of coarse-grained modeling and GPU acceleration marks a significant step toward the computational prediction of the thermodynamic properties of slowly evolving surfactant systems.

DOI： 10.1021/ct2005193

Other Link： http://orcid.org/0000-0002-3388-9227

Cholesterol Effect on Water Permeability through DPPC and PSM Lipid Bilayers: A Molecular Dynamics Study Reviewed

Hiroaki Saito, Wataru Shinoda

JOURNAL OF PHYSICAL CHEMISTRY B 115 ( 51 ) 15241 - 15250 2011.12

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

Water permeability of two different lipid bilayers of dipalmitoylphosphatidylcholine (DPPC) and palmitoylsphingomyelin (PSM) in the absence and presence of cholesterol (0-50 mol %) have been studied by molecular dynamics simulations to elucidate the molecular mechanism of the reduction in water leakage across the membranes by the addition of cholesterol. An enhanced free energy barrier was observed in these membranes with increased cholesterol concentration, and this was explained by the reduced cavity density around the cholesterol in the hydrophobic membrane core. There was an increase of trans conformers in the hydrophobic lipid chains adjacent to the cholesterol, which reduced the cavity density. The enhanced free energy barrier was found to be the main reason to reduce the water permeability with increased cholesterol concentration. At low cholesterol concentrations the PSM bilayer exhibited a higher free energy barrier than the DPPC bilayer for water permeation, while at greater than 30 mol % of cholesterol the difference became minor. This tendency for the PSM and DPPC bilayers to resemble each other at higher cholesterol concentrations was similar to commonly observed trends in several structural properties, such as order parameters, cross-sectional area per molecule, and cavity density profiles in the hydrophobic regions of bilayer membranes. These results demonstrate that DPPC and PSM bilayers with high cholesterol contents possess similar physical properties, which suggests that the solubility of cholesterol in these lipid bilayers has importance for an understanding of multicomponent lipid membranes with cholesterol.

DOI： 10.1021/jp201611p

Other Link： http://orcid.org/0000-0002-3388-9227

Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems Reviewed

Takenobu Nakamura, Wataru Shinoda, Tamio Ikeshoji

JOURNAL OF CHEMICAL PHYSICS 135 ( 9 ) 2011.9

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER INST PHYSICS

We propose a novel method for computing the pressure tensor along the radial axis of a molecular system with spherical symmetry. The proposed method uses the slice averaged pressure to improve the numerical stability and precision significantly. Simplified expressions of the local pressure are derived for a conventional molecular force field including non-bond, bond stretching, angle bending, and torsion interactions; these expressions are advantageous in terms of the computational cost. We also discuss an algorithm to avoid numerical singularity. Finally, the method is successfully applied to three different molecular systems, i.e., a water droplet in oil, a spherical micelle, and a liposome. (C) 2011 American Institute of Physics. [doi:10.1063/1.3626410]

DOI： 10.1063/1.3626410

Other Link： http://orcid.org/0000-0002-3388-9227

Molecular Simulation of Lipid Membranes and Liposomes : A Coarse-Grained Molecular Modeling Approach

SHINODA Wataru

MEMBRANE 36 ( 1 ) 31 - 37 2011.1

Language：Japanese Publisher：THE MEMBRANE SOCIETY OF JAPAN

We developed a coarse-grained (CG) molecular model, which is useful to investigate a self-assembling process of lipids and surfactants in an aqueous solution or a phase transition process at the molecular resolution. The CG model is designed to reproduce the interfacial properties, solvation free energy, as well as molecular distribution functions obtained from simulations with the all-atomic detail. The systematic CG modeling enabled us to investigate large molecular assemblies such as liposomes with chemical characterization of molecule, which is not accessible by previous phenomenological models. Several application studies given in this paper will elucidate the power of CG molecular dynamics simulation to shed light on molecular processes in lipid membranes happening on the scale of ‹ 100 nm.

DOI： 10.5360/membrane.36.31

Other Link： https://jlc.jst.go.jp/DN/JALC/00363326984?from=CiNii

Effects of conformational flexibility of alkyl chains of cations on diffusion of ions in ionic liquids Reviewed

Seiji Tsuzuki, Hajime Matsumoto, Wataru Shinoda, Masuhiro Mikami

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13 ( 13 ) 5987 - 5993 2011

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

Molecular dynamics simulations of ionic liquids [1-alkyl-3-methylimidazolium (alkyl = ethyl, butyl and hexyl), N-butylpyridinium, N-butyl-N,N,N-trimethylammonium and N-butyl-N-methylpyrrolidinium cations combined with the (CF3SO2)N-2 (TFSA) anion] show that the conformational flexibility of the alkyl chains in the cations is one of the important factors determining the diffusion of ions. Artificial constraint imposed on the internal rotation of alkyl chains significantly decreases the self-diffusion coefficients of cations and anions. The internal rotation of the C-N bond connecting the alkyl chain and the aromatic ring has large effects on the diffusion of ions in imidazolium and pyridinium based ionic liquids. The calculated self-diffusion coefficients of cations and anions decrease 20-40% by imposing the torsional constraint of the C-N bond. On the other hand the torsional constraint of the C-N bond does not largely change the diffusion of ions in the quaternary alkyl ammonium based ionic liquids. The conformational flexibility of the terminal C-C-C-C bond of the alkyl chains has large effects on the diffusion of ions in the quaternary alkyl ammonium based ionic liquids. The influence of the electrostatic interactions and the high density of ionic liquids on the diffusion of ions were studied. The electrostatic interactions have the paramount importance on the slow diffusion of ions in ionic liquids, while the high density of ionic liquids is also responsible for the slow diffusion. The electrostatic interactions and the high density of ionic liquids enhance the effects of the torsional constraint on the diffusion of ions, which suggests that the charge-ordering structure and small free volume originated in the strong electrostatic interactions are the causes of the significant effects of the conformational flexibility on the diffusion of ions in ionic liquids.

DOI： 10.1039/c0cp02087g

Other Link： http://orcid.org/0000-0002-3388-9227

Molecular Dynamics Simulations of Nanoparticles and Surfactants at Oil/Water Interfaces A Qualitative Overview Reviewed

R. J. K. Udayana Ranatunga, Chuong T. Nguyen, Chi-cheng Chiu, Wataru Shinoda, Steven O. Nielsen

AMPHIPHILES: MOLECULAR ASSEMBLY AND APPLICATIONS 1070 295 - + 2011

Language：English Publishing type：Research paper (international conference proceedings) Publisher：AMER CHEMICAL SOC

Nanoparticles (NPs) and molecular surfactants are two classes of compounds which spontaneously localize at oil/water interfaces. Industrial and commercial applications of these systems often require precise two-dimensional organization of the localized NPs. An impediment to the realization of such systems is our under-developed understanding of the physics which governs the behavior of NPs in the presence of surfactants. Here we present a range of molecular dynamics simulation studies on non-ionic NP/surfactant systems. Analysis of the results allows us to relate the dispersive interactions of the NPs and surfactants to their physical behavior at oil/water interfaces.

DOI： 10.1021/bk-2011-1070.ch018

Other Link： http://orcid.org/0000-0002-3388-9227

Nanoscale carbon particles and the stability of lipid bilayers Reviewed

Arben Jusufi, Russell H. DeVane, Wataru Shinoda, Michael L. Klein

SOFT MATTER 7 ( 3 ) 1139 - 1146 2011

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

The transfer of various nano-scale fullerenes into lipid bilayers has been studied using all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations. The free energy change, when C-60, C-180, and C-540 fullerenes are transferred from water to the interior of a lipid [dioleoylphosphatidylcholine (DOPC)] bilayer, has been calculated. Upon entering the lipid bilayer, the largest (2.4 nm diameter) fullerene causes local distortions in the bilayer surface, which were previously observed in carbon nanotube simulations. These local distortions, however, do not lead to any free energy barriers to bilayer entry. The free energy profiles confirm spontaneous absorption of all three fullerenes. Qualitative agreement was observed when comparing fullerene partitioning in water/bilayer systems to water-hexane systems. In contrast to these nonspecific single fullerene properties, extensive CG-MD simulations of fullerene rich lipid bilayers reveal substantial impact of fullerene-size on the bilayer stability. While previous CG-MD simulations indicated that bilayer bound C-60 aggregates have little effect on the bilayer structure, the present MD simulations indicate that C-540 aggregation has drastic effects. Specifically, the observed destabilization likely has implications for understanding the cytotoxic mechanisms of nano-carbon particles upon uptake by biological cells.

DOI： 10.1039/c0sm00963f

Other Link： http://orcid.org/0000-0002-3388-9227

Coarse-grained force field for ionic surfactants Reviewed

Wataru Shinoda, Russell DeVane, Michael L. Klein

SOFT MATTER 7 ( 13 ) 6178 - 6186 2011

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

We present a new coarse-grained (CG) molecular model for ionic surfactants, which is compatible with previously developed CG models for nonionic surfactants and lipids. The CG force field is described by rather simple interaction functions including a separate non-truncated Coulomb interaction term between charged segments. The CG surfactant model reproduces experimental surface tension and density as well as distribution functions from all-atomic molecular models. A CG molecular dynamics simulation of sodium dodecyl sulfate (SDS) micellar solution produces a reasonable distribution of monomers between micelles and the bulk solution. The SDS model is used to investigate the effect of salt on micelle size and adsorption on a carbon nanotube; studies which help elucidate the applicability and transferability of the present CG model. Trial computations on a Langmuir monolayer of ionic surfactants illustrate how truncation of the Coulomb interaction can significantly influence the counter ion distribution.

DOI： 10.1039/c1sm05173c

Other Link： http://orcid.org/0000-0002-3388-9227

Molecular dynamics study of nanoparticles and non-ionic surfactant at an oil-water interface Reviewed

R. J. K. Udayana Ranatunga, Chuong T. Nguyen, Blake A. Wilson, Wataru Shinoda, Steven O. Nielsen

SOFT MATTER 7 ( 15 ) 6942 - 6952 2011

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

Nanoparticles (NPs) and surfactants can spontaneously concentrate at the interface between two immiscible liquids, such as oil and water. Systems of high oil-water interfacial area, such as emulsions, are the basis of many industries and consumer products. Although NPs and surfactants are currently incorporated into many of these applications, their mutual interfacial behavior is not completely understood. Here we present molecular dynamics simulations of NPs and non-ionic surfactant in the vicinity of an oil-water interface. It was found that in low concentration the surfactants and NPs show cooperative behavior in lowering the oil-water interfacial tension, while at higher surfactant concentration this synergy is attenuated. It was also found that binding of surfactants to the NP surface decreases the surfactant efficiency in lowering the interfacial tension, while concurrently creating a barrier to NP aggregation.

DOI： 10.1039/c1sm05145h

Other Link： http://orcid.org/0000-0002-3388-9227

Free energy analysis of vesicle-to-bicelle transformation Reviewed

Wataru Shinoda, Takenobu Nakamura, Steven O. Nielsen

SOFT MATTER 7 ( 19 ) 9012 - 9020 2011

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

A lipid assembly composed of a finite number of lipid molecules can have multiple metastable structures. Using a series of coarse-grained molecular dynamics simulations, we evaluate the free energy profile for the transformation of a small vesicle to a disk-like structure called a bicelle. This free energy is found to be lower than that predicted from continuum elastic theory. For small unilamellar vesicles, the relaxation of the internal structure of the membrane is suggested to play an important role in lowering the free energy barrier for the vesicle-to-bicelle transformation.

DOI： 10.1039/c1sm05404j

Other Link： http://orcid.org/0000-0002-3388-9227

Paper supplement: Study on the pan carbon-fiber-innovation for modeling a successful R&D management - An excited-oscillation management model Reviewed

Nakamura O, Ohana T, Tazawa M, Yokota S, Shinoda W, Nakamura O, Itoh J

Synthesiology 4 ( 2 ) 111 - 114 2011

Paper supplement: Study on the pan carbon-fiber-innovation for modeling a successful R&D management - An excited-oscillation management model

Osamu Nakamura, Tsuguyori Ohana, Masato Tazawa, Shinji Yokota, Wataru Shinoda, Osamu Nakamura, Junji Itoh

Synthesiology 4 ( 2 ) 111 - 114 2011

Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids Reviewed

Russell DeVane, Arben Jusufi, Wataru Shinoda, Chi-cheng Chiu, Steven O. Nielsen, Preston B. Moore, Michael L. Klein

JOURNAL OF PHYSICAL CHEMISTRY B 114 ( 49 ) 16364 - 16372 2010.12

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

Recently, we reported new coarse grain (CG) force fields for lipids and phenyl/fullerene based molecules. Here, we developed the cross parameters necessary to unite those force fields and then applied the model to investigate the nature of benzene and C-60 interactions with lipid bilayers. The interaction parameters between the phenyl and lipid CG sites are based on experimental and all atom (AA) molecular dynamics (MD) data. The resulting force field was tested on benzene rich lipid bilayers and shown to reproduce general behavior expected from experiments. The parameters were then applied to C-60 interactions with lipid bilayers. Overall, the results showed excellent agreement with AA MD and experimental observations. In the C-60 lipid systems, the fullerenes were shown to aggregate even at the lowest concentrations investigated.

DOI： 10.1021/jp1070264

Other Link： http://orcid.org/0000-0002-3388-9227

Molecular Dynamics Study of Isoprenoid-Chained Lipids: Salient Features of Isoprenoid Chains As Compared with Ordinary Alkyl Chains Reviewed

Wataru Shinoda, Masakatsu Hato

Self-Organized Surfactant Structures 175 - 194 2010.11

Self-assembled Structure of Amphiphiles by Coarse-grained Molecular Model

SHINODA Wataru

Seibutsu Butsuri 50 ( 5 ) 232 - 235 2010.9

Language：Japanese Publisher：The Biophysical Society of Japan General Incorporated Association

The recently developed coarse-grained (CG) molecular model enables us to investigate meso-scopic morphologies of self-assembly of amphiphilic molecules at the molecular level. The present CG model is designed to well reproduce the interfacial properties, solvation free energy, as well as molecular distribution obtained from simulations at the all-atomic detail. The transferability and versatility is demonstrated by applying the model to the bulk aqueous solution as well as to the air/water interfacial system.<br>

DOI： 10.2142/biophys.50.232

Other Link： https://jlc.jst.go.jp/DN/JALC/00356578628?from=CiNii

Interactions of Perfluoroalkyltrifluoroborate Anions with Li Ion and Imidazolium Cation: Effects of Perfluoroalkyl Chain on Motion of Ions in Ionic Liquids Reviewed

Seiji Tsuzuki, Tatsuya Umecky, Hajime Matsumoto, Wataru Shinoda, Masuhiro Mikami

JOURNAL OF PHYSICAL CHEMISTRY B 114 ( 35 ) 11390 - 11396 2010.9

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

The stabilization energies (E(form)) for the formation of the perfluoroalkyltrifluoroborate complexes with Li(+) and 1-ethyl-3-methylimidazolium cation (emim(+)) were calculated at the MP2/6-311G** level. The Eform values calculated for the Li[BF(4)], Li[BF(3)CF(3)], Li[BF(3)C(2)F(5)], Li[BF(3)C(3)F(7)], and Li [BF(3)C(4)F(9)] complexes were -144.1, -139.3, -137.4, -136.3, and -135.4 kcal/mol, respectively. The E(form), values calculated for the [emim][BF(4)], [emim][BF(3)CF(3)], [emim] [BF(3)C(2)F(5)], [emim] [BF(3)C(3)F(7)], and [emim][BF(3)C(4)F(9)] complexes were -85.2, -81.2, -79.7, -79.7, and -79.2 kcal/mol, respectively. The electrostatic interactions are the major source of the attraction in the complexes, whereas the contribution of the induction interactions to the attraction is not negligible. The interactions of the perfluoroalkyltrifluoroborate anions with Li(+) and emim(+) are substantially weaker than those of the BF(4)(-) because of the weaker electrostatic interactions. The analysis of the interactions suggests that the weaker interactions between the BF(3)CF(3)(-) and emim(+) compared with those between the BF(4)(-) and emim(+) are the cause of the lower viscosity of the [emim][BF(3)CF(3)] ionic liquid compared with the [emim][BF(4)] ionic liquid. The order of experimental self-diffusion coefficients of the cations and anions in the ionic liquids is BF(4)(-) < BF(3)CF(3)(-) similar to BF(3)C(2)F(5)(-) > BF(3)C(3)F(7)(-) > BF(3)C(4)F(9)(-), which is well reproduced by the molecular dynamic simulations. The analysis of the rotational relaxation of emim(+) suggests that the translational diffusion of cations and anions is associated with the rotational diffusion of emim(+).

DOI： 10.1021/jp104380s

Other Link： http://orcid.org/0000-0002-3388-9227

Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data Reviewed

Russell DeVane, Michael L. Klein, Chi-cheng Chiu, Steven O. Nielsen, Wataru Shinoda, Preston B. Moore

JOURNAL OF PHYSICAL CHEMISTRY B 114 ( 19 ) 6386 - 6393 2010.5

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

A coarse-grained intermolecular potential has been parametrized for phenyl-based molecules. The parametrization was accomplished by fitting to experimental thermodynamic data. Specifically, the intermolecular potentials, which were based on Lennard-Jones functional forms, were parametrized and validated using experimental surface tension, density, and partitioning data. This approach has been used herein to develop parameters for coarse-grained interaction sites that are applicable to a variety of phenyl-based molecules, including analogues of the amino acid side chains of phenylalanine and tyrosine. Comparison of the resulting coarse-grain model to atomistic simulations shows a high level of structural and thermodynamic agreement between the two models, despite the fact that no atomistic simulation data was used in the parametrization of the coarse-grain intermolecular potentials.

DOI： 10.1021/jp9117369

Other Link： http://orcid.org/0000-0002-3388-9227

Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field Reviewed

Wataru Shinoda, Russell DeVane, Michael L. Klein

JOURNAL OF PHYSICAL CHEMISTRY B 114 ( 20 ) 6836 - 6849 2010.5

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

A new coarse-grained (CG) intermolecular force field is presented for a series of zwitterionic lipids. The model is an extension of our previous work on nonionic surfactants and is designed to reproduce experimental surface/interfacial properties as well as distribution functions from all-atom molecular dynamics (MD) simulations. Using simple functional forms, the force field parameters are optimized for multiple lipid molecules, simultaneously. The resulting CO lipid bilayers have reasonable molecular areas, chain order parameters, and elastic properties. The computed surface pressure vs area (pi-A) curve for a dipalmitoyl phosphatidylcholine (DPPC) monolayer demonstrates a significant improvement over the previous CO models. The DPPC monolayer has a longer persistence length than a polyethyleneglycol (PEG) lipid monolayer, exhibiting a long-lived curved monolayer surface under negative tension. The bud ejected from an oversaturated DPPC monolayer has a large bicelle-like structure, which is different from the micellar bud formed from an oversaturated PEG lipid monolayer. We have successfully observed vesicle formation during CG-MD simulations, starting from an aggregate of dimyristoyl phosphatidylcholine (DMPC) molecules. Depending on the aggregate size, the lipid assembly spontaneously transforms into a closed vesicle or a bicelle. None of the various intermediate structures between these extremes seem to be stable. An attempt to observe fusion of two vesicles through the application of an external adhesion force was not successful. The present CO force field also supports stable multilamellar DMPC vesicles.

DOI： 10.1021/jp9107206

Other Link： http://orcid.org/0000-0002-3388-9227

Coarse-Grained Potential Models for Phenyl-Based Molecules: II. Application to Fullerenes Reviewed

Chi-cheng Chiu, Russell DeVane, Michael L. Klein, Wataru Shinoda, Preston B. Moore, Steven O. Nielsen

JOURNAL OF PHYSICAL CHEMISTRY B 114 ( 19 ) 6394 - 6400 2010.5

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

The interaction of fullerenes with biological systems and the environment is a topic of current interest. Coarse-grained molecular dynamics (CGMD) simulations are well-suited to investigate some of the factors involved because they provide access to time and length scales that are not accessible using fully atomistic simulation methods. In the case of buckyballs (C-60) and single-walled carbon nanotubes (SWNTs), it is necessary to parametrize a CG force field that accurately captures the balance between fullerene-fullerene and fullerene-solvent interactions. Herein, we derive CG force field parameters for C-60 and SWNTs by using the optimized benzene parameters from part I [DeVane, R.; Chiu, C.-c.; Nielsen, S. O.; Shinoda, W.; Moore, P. B.; Klein, M. L. J. Phys. Chem. B 2010, doi: 10.1021/jp9117369]. Solubility, transfer free energy, and dimerization free-energy data for C-60 and SWNTs obtained using the proposed models show excellent agreement with experimental and fully atomistic MD data. In particular, cluster analysis of C-60 aggregation in a hydrocarbon melt corroborates the force field parameters. The aggregation behavior of the present CG force field differs considerably from that of models currently in widespread use. The combined results provide a strong basis for applying this model for further large-scale MD studies involving C-60 and SWNTs.

DOI： 10.1021/jp9117375

Other Link： http://orcid.org/0000-0002-3388-9227

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