Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations

被引：9

作者：

Baz, Joerg ^{[1
]}

Gebhardt, Julia ^{[1
]}

Kraus, Hamzeh ^{[1
]}

Markthaler, Daniel ^{[1
]}

Hansen, Niels ^{[1
]}

机构：

[1] Univ Stuttgart, Inst Thermodynam & Thermal Proc Engn, Pfaffenwaldring 9, D-70569 Stuttgart, Germany

来源：

CHEMIE INGENIEUR TECHNIK | 2018年 / 90卷 / 11期

关键词：

Cyclodextrin; Force field; Free energy; Molecular dynamics simulations; Validation; GROMOS FORCE-FIELD; WATER PARTITION-COEFFICIENTS; GIBBS-DUHEM INTEGRATION; LIQUID-EQUILIBRIUM DATA; TRIMETHYLAMINE-N-OXIDE; MONTE-CARLO-SIMULATION; PARTICLE MESH EWALD; FREE-ENERGY; AQUEOUS-SOLUTION; THERMODYNAMIC PROPERTIES;

D O I：

10.1002/cite.201800050

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The key to nanoscale control of physical, chemical, and biological processes lies in well-founded models of noncovalent binding. Atomistic simulations probe the free-energy surface underlying molecular assembly processes in solution. Two examples of noncovalent binding studied by molecular dynamics simulations are discussed, the dimerization of a water-soluble perylene bisimide derivative in aqueous solution with a focus on the influence of solvent composition on the aggregation strength and the binding of 1-butanol to -cyclodextrin at infinite dilution with the focus on the determination of method-independent binding free energies.

引用

页码：1864 / 1875

页数：12

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