生物分子模拟的O（N）连续静电溶剂化能计算方法
O(N) continuous electrostatics solvation energies calculation method for biomolecules simulations
摘要：
我们报道了一种新的快速基于表面的方法的发展，用于数值计算具有大量带电基团的生物分子的溶剂化能。该程序的规模与系统的大小在时间和内存的要求，是线性的，只有百分之几的错误，为任意大小的任何分子的配置，给出了明确的值在任何点的反应场电位，提供溶剂化能及其衍生物适合分子动力学模拟。该方法适用于大分子和小分子，从而提供稳定的能量差的数量，如分子复合物形成的溶剂化能。
英文摘要：
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory requirements, is only a few percent wrong for any molecular configurations of arbitrary sizes, gives explicit value for the reaction field potential at any point, provides both the solvation energy and its derivatives suitable for Molecular Dynamics simulations. The method works well both for large and small molecules and thus gives stable energy differences for quantities such as solvation energies of molecular complex formation.
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