Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane

被引：4

作者：

Sohlberg, Karl ^{[1
]}

Bazargan, Gloria ^{[1
]}

Angelo, Joseph P. ^{[1
,2
]}

Lee, Choongkeun ^{[1
]}

机构：

[1] Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA

[2] Boston Univ, Dept Biomed Engn, Boston, MA 02215 USA

来源：

JOURNAL OF MOLECULAR MODELING | 2017年 / 23卷 / 01期

关键词：

Molecularmachine; Rotaxane; Semiempirical; Theory; MOLECULAR MUSCLES; MACHINES; DEVICE; MODEL;

D O I：

10.1007/s00894-016-3201-z

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Herein we report a study of the switchable [3] rotaxane reported by Huang et al. (Appl Phys Lett 85(22): 5391-5393, 1) that can be mounted to a surface to form a nanomechanical, linear, molecular motor. We demonstrate the application of semiempirical electronic structure theory to predict the average and instantaneous force generated by redox-induced ring shuttling. Detailed analysis of the geometric and electronic structure of the system reveals technical considerations essential to success of the approach. The force is found to be in the 100-200 pN range, consistent with published experimental estimates.

引用

页数：10

共 26 条

[1] Decomposition of the Factors That Govern Binding Site Preference in a Multiple Rotaxane [J].