Andrey A. Astakhov

Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

Andrey A. Astakhov, A.I. Stash, Vladimir G. Tsirelson · International Journal of Quantum Chemistry · 2015 · 35 citations · Full text

Engineering, Computational Chemistry, Chemistry +19

Spatial localization of electron pairs in molecules using the Fisher information density

Andrey A. Astakhov, Vladimir G. Tsirelson · Chemical Physics · 2014 · 31 citations

Localized Excited State, Physics, Natural Sciences +8

Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis

Mikhail V. Vener, Elena O. Levina, Andrey A. Astakhov et al. · Chemical Physics Letters · 2015 · 22 citations

Engineering, Physics, Natural Sciences +7

Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase

Elena O. Levina, Maria G. Khrenova, Andrey A. Astakhov et al. · RSC Advances · 2020 · 14 citations · Full text

Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations

R. Niranjana Devi, Maria G. Khrenova, S. Israel et al. · Journal of Molecular Modeling · 2017 · 10 citations

Molecular Docking, Medicinal Chemistry, Biochemistry +10