QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins
نویسندگان
چکیده
منابع مشابه
An Efficient Computational Method for Calculating Ligand Binding Affinities
Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, the docking scores are not sufficiently precise to represent the protein-ligand binding affinity. Here, we developed an efficient computational method for calculating protein-ligand binding affinity, which is based on molecular mechanics generalized Born/surface are...
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ژورنال
عنوان ژورنال: Proteins: Structure, Function, and Bioinformatics
سال: 2007
ISSN: 0887-3585,1097-0134
DOI: 10.1002/prot.21500