【摘 要】
：
Conventional docking methodologies simulate only one single ligand at a time during docking process.In reality,the molecular recognition process always involves multiple molecular species.Typical prot
【机 构】
：
Biophysics Graduate Program,The Ohio State University,Columbus,OH 43210,USA;Division of Medicinal Ch
【出 处】
：
第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会
论文部分内容阅读
Conventional docking methodologies simulate only one single ligand at a time during docking process.In reality,the molecular recognition process always involves multiple molecular species.Typical protein-ligand interactions are,for example,substrate and cofactor in catalytic cycle;metal ion coordination together with ligand(s);and ligand binding with water molecules.In order to simulate the "real"molecular binding processes,we propose a novel multiple ligand simultaneous docking(MLSD) strategy which can deal with all the above processes,vastly improving docking sampling and binding free energy scoring.
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