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Updated: Sep 8, 2025

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一个试验用水可取代性的代理,用于连接体的发现

Justin T Seffernick1, Marcus Fischer2

  • 1Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, Memphis, TN, USA.

Nature methods
|June 27, 2025
PubMed
概括

冷是一种机器学习工具,可以预测冷晶体结构中的水分子是否会在室温下存在,从而有助于药物发现. 这种方法有助于识别重要的水分子,以了解蛋白质水化和连接物结合.

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相关概念视频

Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
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The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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