静电学
抗体
蛋白质A
化学
蛋白质-蛋白质相互作用
计算生物学
计算机科学
生物
生物化学
免疫学
物理化学
作者
Valentin J. Hoerschinger,Franz Waibl,Nancy D. Pomarici,Johannes R. Loeffler,Charlotte M. Deane,Guy Georges,Hubert Kettenberger,Monica L. Fernández‐Quintero,Klaus R. Liedl
标识
DOI:10.1021/acs.jcim.3c01490
摘要
The electrostatic properties of proteins arise from the number and distribution of polar and charged residues. Electrostatic interactions in proteins play a critical role in numerous processes such as molecular recognition, protein solubility, viscosity, and antibody developability. Thus, characterizing and quantifying electrostatic properties of a protein are prerequisites for understanding these processes. Here, we present PEP-Patch, a tool to visualize and quantify the electrostatic potential on the protein surface in terms of surface patches, denoting separated areas of the surface with a common physical property. We highlight its applicability to elucidate protease substrate specificity and antibody-antigen recognition and predict heparin column retention times of antibodies as an indicator of pharmacokinetics.
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