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Updated: Jul 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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溶液中的生物分子的形态能量:将MPCONF196基准扩展到显式水分子

Christoph Plett1, Stefan Grimme1, Andreas Hansen1

  • 1Mulliken Center for Theoretical Chemistry, Clausius-Institut für Physikalische und Theoretische Chemie, Universität Bonn, Bonn, Germany.

Journal of computational chemistry
|November 20, 2023
PubMed
概括

准确预测生物分子构造能量的需要考虑溶剂效应. 一个新的基准集,solvMPCONF196,有明确的水分子,有助于开发可靠的计算方法,这些关键的相互作用.

关键词:
一个基准的基准指标.形态能量是形态的能量.非共价相互作用非共价相互作用solvMPCONF196196F1966F1966F1966F1966F solvMPCONF1966F1966F1966F1966F1966F1966F solvMPCONF1966F1966F1966F1966F1966F1966F1966F1966F1966F solvMPCONF1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F1966F196F196F196F196F196F196F196F196F196F196F196F解决方法 解决方法

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