Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment
文献类型：期刊论文
| 作者 | Kolli, Hima Bindu1,2; de Nicola, Antonio3; Bore, Sigbjorn Loland1,2; Schaefer, Ken4; Diezemann, Gregor4; Gauss, Juergen4; Kawakatsu, Toshihiro5; Lu, Zhong-Yuan6; Zhu, You-Liang7; Milano, Giuseppe3 |
| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| 出版日期 | 2018-09-01 |
| 卷号 | 14期号:9页码:4928-4937 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/acs.jctc.8b00466 |
| 英文摘要 | We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to verify the ability of the hybrid particle-field method to provide a realistic description of polyelectrolytes. According to the hybrid approach, the intramolecular interactions are treated by a standard molecular Hamiltonian, and the nonelectrostatic intermolecular forces are described by density fields. Electrostatics is introduced as an additional external field obtained by a modified particle-mesh Ewald procedure, as recently proposed [Zhu et al. Phys. Chem. Chem. Phys. 2016, 18, 9799]. Our results show that, upon proper calibration of key parameters, electrostatic forces can be correctly reproduced. Molecular dynamics simulations indicate that the methodology is robust with respect to the choice of the relative dielectric constant, yielding the same correct qualitative behavior for a broad range of values. In particular, our methodology reproduces well the organization of the POPG bilayer, as well as the SDS concentration-dependent change in the morphology of the micelles from spherical to microtubular aggregates. The inclusion of explicit electrostatics with good accuracy and low computational cost paves the way for a significant extension of the hybrid particle-field method to biological systems, where the polyelectrolyte component plays a fundamental role for both structural and dynamical molecular properties. |
| 语种 | 英语 |
| WOS记录号 | WOS:000444792700035 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42989]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Milano, Giuseppe; Cascella, Michele |
| 作者单位 | 1.Univ Oslo, Dept Chem, POB 1033, N-0315 Oslo, Norway 2.Univ Oslo, Hylleraas Ctr Quantum Mol Sci, POB 1033, N-0315 Oslo, Norway 3.Yamagata Univ, Dept Organ Mat Sci, 4-3-16 Jonan, Yonezawa, Yamagata 9928510, Japan 4.Johannes Gutenberg Univ Mainz, Inst Phys Chem, Duesbergweg 10-14, D-55128 Mainz, Germany 5.Tohoku Univ, Dept Phys, Aoba Ku, Sendai, Miyagi 9808578, Japan 6.Jilin Univ, Inst Theoret Chem, State Key Lab Supramol Struct & Mat, Changchun 130023, Jilin, Peoples R China 7.Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Jilin, Peoples R China |
| 推荐引用方式 GB/T 7714 | Kolli, Hima Bindu,de Nicola, Antonio,Bore, Sigbjorn Loland,et al. Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2018,14(9):4928-4937. |
| APA | Kolli, Hima Bindu.,de Nicola, Antonio.,Bore, Sigbjorn Loland.,Schaefer, Ken.,Diezemann, Gregor.,...&Cascella, Michele.(2018).Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,14(9),4928-4937. |
| MLA | Kolli, Hima Bindu,et al."Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14.9(2018):4928-4937. |
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来源：化学研究所
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