AMBER FORCE-FIELD PARAMETERS FOR THE TRIMETHYLANILINIUM CATION

被引：0

作者：

THIEM, HJ ^{[1
]}

WIEDENFELD, DJ ^{[1
]}

LEE, JG ^{[1
]}

FRIESNER, RA ^{[1
]}

机构：

[1] COLUMBIA UNIV,DEPT CHEM,NEW YORK,NY 10027

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 1992年 / 2卷 / 04期

关键词：

ANILINIUM CATION; HYDROPHOBIC CAVITY; MOLECULAR MODELING; AMBER FORCE FIELD; ABINITIO CALCULATIONS;

D O I：

10.1016/S0960-894X(01)80202-X

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The AMBER force field was extended to include the trimethylanilinium cation. Ab initio and electrostatic fitting calculations were used to derive new AMBER parameters to describe the nitrogen-aryl carbon and nitrogen-united methyl bonds of the trimethylanilinium cation. These parameters should be useful in modeling synthetic macrocyclic hydrophobic cavities which incorporate the anilinium cation as a structural element.

引用

页码：291 / 294

页数：4

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