Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method
文献类型：期刊论文
| 作者 | Zhang, Yuwei1; Wang, Yunchu2; Xia, Fei3; Cao, Zexing4,5; Xu, Xin1 |
| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| 出版日期 | 2022-08-09 |
| 卷号 | 18期号:8页码:4879-4890 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/acs.jctc.2c00513 |
| 英文摘要 | commonly used to describe the nonbonded interactions in bulk coarse-grained (CG) models, which contribute significantly to the stabilization of a local binding configuration or a self-assembly system. In many cases, systematic development of the LJ interaction parameters in a CG model requires a comprehensive sampling of the objective molecules at the all-atom (AA) level, which is therefore extremely time-consuming for large systems. Inspired by the concept of electrostatic potential (ESP), we define the LJ static potential (LJSP), by which the embedding potential energy surface can be constructed analytically. A semianalytic approach, namely, the LJSP matching method, is developed here to derive the CG parameters by minimizing the LJSP difference between the AA and the CG models, which provides a universal way to derive the CG LJ parameters from the AA models without doing presampling. The LJSP matching method is successful not only in deriving the LJ interaction energy landscape in the CG models for proteins, lipids, and DNA but also in reproducing the critical properties such as intermediate structures and enthalpy contributions as exemplified in simulating the self-assembly process of the dipalmitoylphosphatidylcholine (DPPC) lipids. |
| 资助项目 | National Natural Science Foundation of China[21991130] ; National Natural Science Foundation of China[21773065] ; National Natural Science Foundation of China[21933009] ; Chinese Postdoctoral Science Foundation[2021M700808] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000830489800001 |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/61133]  |
| 专题 | 中国科学院数学与系统科学研究院 |
| 通讯作者 | Xia, Fei; Cao, Zexing; Xu, Xin |
| 作者单位 | 1.Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai Key Lab Mol Catalysis & Innovat Mat,MOE K, Shanghai 200433, Peoples R China 2.Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China 3.East China Normal Univ, NYU ECNU Ctr Computat Chem NYU Shanghai, Sch Chem & Mol Engn, Shanghai 200062, Peoples R China 4.Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 5.Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Yuwei,Wang, Yunchu,Xia, Fei,et al. Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2022,18(8):4879-4890. |
| APA | Zhang, Yuwei,Wang, Yunchu,Xia, Fei,Cao, Zexing,&Xu, Xin.(2022).Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,18(8),4879-4890. |
| MLA | Zhang, Yuwei,et al."Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 18.8(2022):4879-4890. |
入库方式： OAI收割
来源：数学与系统科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。