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Zachary Smith1, Davide Branduardi2, Dmitry Lupyan3
1Schrödinger, New York, 1540 Broadway, 24th Floor, New York, New York 10036, United States.
在PubMed 上查看摘要
计算药物停留时间对于药物发现至关重要. 结合随机加速分子动力学和不频繁的元动力学的新计算方法准确地预测了药物位的停留时间,有助于配体优化.
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