Analytical potentials from "ab initio" computations for the interaction between biomolecules. 1. Water with amino acids.
Analytical potentials from "ab initio" computations for the interaction between biomolecules. 1. Water with amino acids.
复制标题
生物分子之间相互作用的“从头算”计算的分析势。
DOI：
10.1021/ja00459a001
复制
发表时间：
1977
影响因子：
15
通讯作者：
R. Scordamaglia
中科院分区：
文献类型：
--
作者：
E. Clementi;F. Cavallone;R. Scordamaglia
确定生物分子周围水分子结构的一般问题已经研究了一种能够提供足够模拟液态水（室温）和水溶液中离子对（室温）的方法。SCF-LCAO-MO计算了21种氨基酸与位于每个氨基酸周围不同位置和方向的水分子相互作用。1690计算的总能量,E, water-amino酸复杂已经配备了一种分析潜在的E -(卫星——著名¡注射/ r + Bijab¡约+ C¡注射/ r¡j) +害怕(氨基酸)+(水),还有我和j指定两个原子,一个水分子的氨基酸,第二个,一个是一个指数,区分一个原子的电子环境中氨基酸、b是一个索引,区分一个氢或水分子的氧原子,a, b,和C是拟合常数，¿（氨基酸）和¿（水）分别是氨基酸和水分子在无限分离时的总能量。拟合的标准偏差（将1690 SCF-LCAO-MO能与上述分析势所得能进行比较）为0.6 kcal/mol。
The general problem of the determination of thestructure of water molecules surrounding biological molecules has been investigated with a method capable of providing an adequate simulationof liquid water (at room temperature) and ion pairs in aqueous solution (at room temperature). SCF-LCAO-MO computations are presented here for 21 amino acids interacting with one molecule of water located at different positions and orientations around each amino acid. The 1690 computed total energies, E, for the water-amino acid complex have been fitted with an analytical potential of the form E-(—A¡ jab/r¡ j6+ Bijab/r¡ jn+ C¡ jab/r¡ j)+¿(amino acid)+¿(water), where i and j designate two atoms, one in the amino acid and the second in the water molecule, a is an index that distinguishes the electronic environment of an atom in the amino acid, b is an index that distinguishes between either a hydrogen or the oxygen atom in the water molecule, A, B, and C are fitting constants,¿(amino acid) and¿(water) are the total energies of the amino acid and of the water molecule, respec-tively, at infinite separation from the other. The standard deviation of the fit (comparing the 1690 SCF-LCAO-MO energies with those obtained by the above analytical potential) is 0.6 kcal/mol.