Scholarlink

<p>The applicability of the empirical charge model DENR (dynamic electronegativity relaxation) accounting for the inductive effect to the description of electrostatic interactions in compounds relevant to medicinal chemistry was assessed. Using a representative set of biologically relevant molecules selected from the PDBbind refined set, parameters of the DENR model were optimized to achieve the best fit to the reference molecular electrostatic potential (MEP) values calculated at the RHF/6-31G* level of theory. The results obtained using the DENR model and certain popular charge models aimed at reproducing the quantum chemical MEP values at RHF/6-31G* were compared. The cases were established where the DENR model provides better description of the electrostatic component of the energy of molecular interactions than the models that do not include the inductive effect. The scope of applicability of the DENR model was determined.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Empirical charge model taking into account the inductive effect to describe electrostatic interactions in compounds relevant to medicinal chemistry: assessment of applicability

  • 期刊论文

  • 发表日期：

    2025年7月1日

查看全文
  • V. S. Frolov,
  • D. A. Shulga,
  • A. R. Shaimardanov,
  • V. A. Palyulin

摘要

The applicability of the empirical charge model DENR (dynamic electronegativity relaxation) accounting for the inductive effect to the description of electrostatic interactions in compounds relevant to medicinal chemistry was assessed. Using a representative set of biologically relevant molecules selected from the PDBbind refined set, parameters of the DENR model were optimized to achieve the best fit to the reference molecular electrostatic potential (MEP) values calculated at the RHF/6-31G* level of theory. The results obtained using the DENR model and certain popular charge models aimed at reproducing the quantum chemical MEP values at RHF/6-31G* were compared. The cases were established where the DENR model provides better description of the electrostatic component of the energy of molecular interactions than the models that do not include the inductive effect. The scope of applicability of the DENR model was determined.