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Updated: Jul 7, 2025

Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis
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Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis

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将潜在函数调整为主机-客户端绑定数据

Jeffry Setiadi1, Simon Boothroyd2,3, David R Slochower4

  • 1Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9255 Pharmacy Lane, La Jolla, California 92093, United States.

Journal of chemical theory and computation
|December 26, 2023
PubMed
概括

这项研究引入了一种使用宿主-客人系统来训练力场的新方法,以更准确地预测蛋白质-连接体结合亲缘关系. 优化的参数显示了更好的结合预测和更快的计算,有助于药物发现.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

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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Ligand Binding and Linkage

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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.
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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