从ECEPP/2力场到ECEPP/3力场的变化下小肽的能量景观的变化
Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3
摘要：
的multicanonical的分析是用来研究的变化的能量景观的小肽，甲硫氨酸脑啡肽，从ECEPP/2力场ECEPP/3的变化。局部极小值的能量高达5千卡/摩尔高于全球最低点进行采样和分类，根据H-桥和骨干角。计算并比较了两种力场下极小值在不同温度下的分布和相对权重。我们证明，虽然有能源景观的差异很小，我们的结果在相关的温度下是强大的ECEPP/2到ECEPP/3之间的变化。
英文摘要：
The multicanonical ansatz is used to study variations in the energy landscape of a small peptide, Met-enkephalin, under a change from the ECEPP/2 force field to ECEPP/3. Local minima with energies up to 5 kcal/mol higher than the global minima are sampled and classified according to H-bridges and backbone angles. The distribution and relative weight for various temperatures of the minima are calculated and compared for the two force fields. We demonstrate that while there are small differences in the energy landscape our results at relevant temperatures are robust under changes between ECEPP/2 to ECEPP/3.
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