Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations
Molecular simulation of alkyl boronic acids: Molecular mechanics and solvation free energy calculations
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烷基硼酸的分子模拟：分子力学和溶剂化自由能计算
DOI：
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发表时间：
1994
影响因子：
3
通讯作者：
A. Tropsha
中科院分区：
文献类型：
--
作者：
Xiannong Chen;L. Bartolotti;K. Ishaq;A. Tropsha
烷基硼酸部分被纳入许多生物学上有趣的结构中。为了为含有该基团的化合物的分子力学和动力学研究提供参数，我们在 6-31G* 水平上进行了从头计算，以获得键拉伸、弯曲和扭转常数。时间相关密度泛函理论的流体动力学公式用于计算范德华 (VDW) 6-12 势的吸引部分。 6-31G*优化的甲基硼酸的硼酸部分的几何形状与苯基硼酸的X射线晶体结构相似。为了测试非键参数的可靠性，使用蒙特卡罗自由能微扰模拟和热力学循环方法来估计烷基醇和烷基硼酸在水和氯仿中的溶剂化自由能的差异。这些自由能差异也是通过测量蒸气-水和水-氯仿分配系数来实验获得的。实验值与模拟结果之间的密切一致性表明烷基硼酸的新分子力学力场参数的可靠性。 © 1994 John Wiley & Sons, Inc. 版权所有
The alkyl boronic acid moiety is incorporated into many biologically interesting structures. To provide parameters for molecular mechanics and dynamics studies of compounds containing this group, we performed ab initio calculations at the 6‐31G* level to obtain bond stretching, bending, and torsion constants. The hydrodynamic formulation of the time‐dependent density functional theory was used to calculate the attractive part of van der Waals (VDW) 6–12 potential. The geometry of boronic acid moiety of the 6‐31G* optimized methyl boronic acid was similar to that of the X‐ray crystal structure of phenyl boronic acid. To test the reliability of nonbonded parameters, Monte Carlo free energy perturbation simulations and the thermodynamic cycle approach were used to estimate the differences in solvation free energy between alkyl alcohol and alkyl boronic acid, both in water and in chloroform. These free energy differences were also obtained experimentally by measuring the vapor–water and water–chloroform partition coefficients. The close agreement between experimental values and the results of our simulations suggests the reliability of new molecular mechanics force‐field parameters for alkyl boronic acids. © 1994 by John Wiley & Sons, Inc.
抑制胰凝乳蛋白酶和细胞复制的化合物。
影响因子：
5.8
作者：
Goz,B;Ganguli,C;Troconis,M;Wyrick,S;Ishaq,KS;Katzenellenbogen,JA
通讯作者：
Katzenellenbogen,JA
影响因子：
7.3
作者：
REMERS, WA;MABILIA, M;HOPFINGER, AJ
通讯作者：
HOPFINGER, AJ