Higher accuracy achieved in the simulations of protein structure refinement, protein folding, and intrinsically disordered proteins using polarizable force fields
文献类型：期刊论文
| 作者 | Wang, Anhui1,2; Zhang, Zhichao2; Li, Guohui1 |
| 刊名 | Journal of physical chemistry letters
 |
| 出版日期 | 2018-12-20 |
| 卷号 | 9期号:24页码:7110-7116 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/acs.jpclett.8b03471 |
| 通讯作者 | Li, guohui(ghli@dicp.ac.cn) |
| 英文摘要 | The accuracy of molecular mechanics force fields is of vital importance in biomolecular simulations. however, the admittedly more accurate polarizable force fields were recently reported to be less able to reproduce the experimental properties in comparison to additive force fields in some cases. here, we perform long-time-scale molecular dynamics simulations to systematically evaluate the effect of explicit electronic polarization in polarizable force fields. the results show that the inclusion of electrostatic polarization effect in polarizable force fields can improve their accuracies in protein structure refinement and generate conformational ensembles more approximate to experiments for intrinsically disordered proteins. in contrast, it is difficult for polarizable force fields to approach the native structure, let alone to predict the native state when it is unknown a priori in the real protein structure predictions. we speculate that these effects might be attributed to the preference of protein-water interactions in polarizable force fields. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; FREE-ENERGY SIMULATIONS ; MODEL ; HYDRATION ; PEPTIDES ; PREDICTION |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS类目 | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000454752000029 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372928 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Li, Guohui |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Lab Mol Modeling & Design, Dalian 116023, Peoples R China 2.Dalian Univ Technol, Sch Chem, State Key Lab Fine Chem, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Anhui,Zhang, Zhichao,Li, Guohui. Higher accuracy achieved in the simulations of protein structure refinement, protein folding, and intrinsically disordered proteins using polarizable force fields[J]. Journal of physical chemistry letters,2018,9(24):7110-7116. |
| APA | Wang, Anhui,Zhang, Zhichao,&Li, Guohui.(2018).Higher accuracy achieved in the simulations of protein structure refinement, protein folding, and intrinsically disordered proteins using polarizable force fields.Journal of physical chemistry letters,9(24),7110-7116. |
| MLA | Wang, Anhui,et al."Higher accuracy achieved in the simulations of protein structure refinement, protein folding, and intrinsically disordered proteins using polarizable force fields".Journal of physical chemistry letters 9.24(2018):7110-7116. |
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来源：大连化学物理研究所
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