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一个可靠且廉价的灵活分子晶体结构预测协议,基于第一原则.

Rahul Nikhar1, Krzysztof Szalewicz1

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

Journal of chemical theory and computation
|October 10, 2025
PubMed
概括

对于柔性分子的晶体结构预测 (CSP) 在经验力场上是不可靠的. 一种使用ab initio力场 (aiFFs) 的新方法可以准确地有效地预测晶体结构,这对材料科学和生物分子模拟有意义.

科学领域:

  • 材料科学 材料科学 材料科学
  • 计算化学的计算化学
  • 晶体学 晶体学是指结晶学.

背景情况:

  • 晶体结构预测 (CSP) 对于设计新材料至关重要.
  • 当前的CSP方法经常使用实证力场 (empFFs) 或周期密度函数理论 (pDFT+D).
  • 对于具有柔性单体的晶体,EmpFFs是不可靠的.

研究的目的:

  • 为柔性分子晶体开发可靠的CSP方法.
  • 设计和实施新的内部力场 (intra-aiFFs) 适合初始计算.
  • 提高CSP协议的效率和准确性.

主要方法:

  • 通过适应对单体的初始计算,开发了内部aiFFs.
  • 组合的内部aiFF与intermonomer aiFF (inter-aiFF) 进行全维的CSP.
  • 使用aiFFs选了1000个低能多态,随后进行了pDFT+D计算.
  • 使用pDFT+D.D.优化了前100个多态函数.

主要成果:

  • 基于aiFF的新型CSP方法准确地预测了2 - 乙胺-4,5-丁托的实验晶体结构作为排名第二的结构.
  • 与其他可靠的方法相比,该协议以显著降低的计算成本实现了高精度.

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  • 开发的内部aiFF显示出对生物分子模拟的前景.

    • 结论:

    • 已经建立了一种新的,可靠的和具有成本效益的CSP方法,用于灵活的分子晶体.
    • 开发的内部aiFF对于灵活系统的准确CSP至关重要.
    • 这种方法对材料发现和计算药物设计具有广泛的影响.