Topology and structure of Au144(SRNH3+)60 from "Atomistic Simulations of Functional Au144(SR)60 Gold Nanoparticles in Aqueous Environment"

Positively charged monolayer-protected gold nanoparticles (AuNPs) structure and topology files for GROMACS used in DOI: 10.1021/jp301094m. The final structure of the simulation reported in DOI: 10.1021/jp301094m for the neutral case is provided. The gold nanoparticle contain a core of 144 Au atoms and 60 functionalized alkanethiol side groups (undecanyl chain, R = C11H22), each possessing a positively charged amonium terminal group. When using this structure do not forget to cite DOI: 10.1021/jp301094m. NOTE1: Different versions for the topology files are provided of both AuNPs. All versions were used for the publication. The changes only affect the core surface and therefore had no influence in the reported properties. Still we recommentd using the latest version: AU144SRNH360_v3.itp. NOTE2: The original simulations used GROMACS 4.0.5. The files should work, however, as well up to GROMACS 4.6.7.

本数据集收录了用于DOI: 10.1021/jp301094m相关研究的、带正电单层配体保护金纳米颗粒（gold nanoparticles，AuNPs）的GROMACS结构与拓扑文件。本数据集同时提供了该文献中报道的中性模拟体系的最终结构。该金纳米颗粒内核包含144个金原子与60条功能化烷硫醇侧链（十一烷基链，R = C11H22），每条侧链末端均带有带正电的铵端基。使用该结构文件时，请务必引用DOI: 10.1021/jp301094m。注意事项1：本数据集提供了该金纳米颗粒的多款拓扑文件版本，所有版本均已用于该学术论文的发表，仅内核表面存在细微差异，对已报道的模拟性质无影响。推荐使用最新版本：AU144SRNH360_v3.itp。注意事项2：原始模拟采用GROMACS 4.0.5版本，本数据集的文件同样可兼容至GROMACS 4.6.7版本。