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理论研究生物大分子基态和激发态的性质与功能的前提条件是要获得准确的生物大分子与配体分子的结合构象。在没有获得实验结构数据的情况下，如何计算获得准确的生物大分子与配体分子的结合构象信息(几何构型参数)是该研究领域亟待解决的科学问题之一。
DOX:准确计算预测蛋白-配体结合构象的新方法
【摘 要】
：
理论研究生物大分子基态和激发态的性质与功能的前提条件是要获得准确的生物大分子与配体分子的结合构象。在没有获得实验结构数据的情况下，如何计算获得准确的生物大分子与配体分子的结合构象信息(几何构型参数)是该研究领域亟待解决的科学问题之一。
【机 构】
：
华中师范大学化学学院,武汉,430079 复旦大学化学系,上海,200433
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
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