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首页> 外文期刊>International Journal of Quantum Chemistry >Effect of amino acid polarization in force field biomolecular calculations
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Effect of amino acid polarization in force field biomolecular calculations

机译：氨基酸极化对力场生物分子计算的影响

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摘要

It is well known that an interaction of atoms in molecules leads to their polarization and, in a general case, to changing their partial atomic charges, which depends on atomic coordination. Similar effects for amino acids in biomolecules have been observed in the present theoretical study. These effects are especially important for correct calculations of the total molecular energies based on the molecular force fields. It is shown that the dependences of charges and polarizations of amino acids on their mutual coordination lead to huge errors in the force field relative energies of biomolecular conformers because these effects are not taken into account by the known force field energy functionals. This error proportionally increases with molecular size. To reduce it, a parameterization of amino acid and atomic partial charges in dependence on their mutual coordination is proposed.
机译：众所周知，原子在分子中的相互作用会导致其极化，并且在一般情况下会导致其部分原子电荷的变化，这取决于原子的配位。在本理论研究中，已经观察到生物分子中氨基酸的相似作用。这些效应对于根据分子力场正确计算总分子能特别重要。结果表明，电荷和氨基酸极化对它们相互配位的依赖性导致生物分子构象异构体在力场相对能量方面的巨大误差，因为已知的力场能量功能并未考虑这些影响。该误差随分子大小成比例地增加。为了减少它，提出了氨基酸和原子部分电荷的相互依赖关系的参数化。

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