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Updated: Sep 19, 2025

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
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溶体温和的亚底离子自由能量动力学,用于增强符合规范空间采样

Shitanshu Bajpai1, Charlles R A Abreu2, Nisanth N Nair1

  • 1Department of Chemistry, Indian Institute of Technology Kanpur (IITK), 208016 Kanpur, India.

Journal of chemical theory and computation
|June 5, 2025
PubMed
概括

我们开发了Solute Tempered d-AFED (STed-AFED),这是一个结合d-AFED/TAMD和REST2的新增采样方法. 这种方法通过将集体基于变量的采样与全球和整合,显著改善了大型生物分子系统的构造性采样.

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The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
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Calorimeters are useful to determine the heat released or absorbed by a chemical reaction. Coffee cup calorimeters are designed to operate at constant (atmospheric) pressure and are convenient to measure heat flow (or enthalpy change) accompanying processes that occur in solution at constant pressure. A different type of calorimeter that operates at constant volume, colloquially known as a bomb calorimeter, is used to measure the energy produced by reactions that yield large amounts of heat and...
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