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128个CPU核的SGI Altix4700超级计算机各1台,其他计算机服务器、图形工作站近20台。中心还配备了丰富的理论计算及分子设计软件和各类专业数据库,包括Discovery Studio,薛定谔软件包等,并自主开发了D3Pharma,ADMETUS等药物设计软件等。可开展大规模虚拟筛选、反向分子对接、分子动力学模拟、量子化学计算、化合物类药性及ADME/T性质预测、蛋白-蛋白相互作用预测等研究工作。
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