Electrostatic Tools

Electrostatic Tools was used in several projects.

• The development of Electrostatic Tools began with the work on multipolar description of halogen bonding.

  O.I. Titov, D.A. Shulga, V.A. Palyulin and N.S. Zefirov. Description of Halogen Bonding on the Basis of Multicenter Multipole Expansion // Doklady Chemistry, 2013, Vol. 450, Part 1, pp. 139–143

• Electrostatic Tools was used for investigation of substituent effect on properties of aromatic halogens.

  O.I. Titov, D.A. Shulga, V.A. Palyulin and N.S. Zefirov. Perspective of Halogen Bonding Description in Scoring Functions and QSAR/QSPR: Substituent Effect in Aromatic Core // Mol. Inf., 2015 34(6-7), 404-416 link

  More information on this work is available here.

• Electrostatic Tools was for development of AutoDock-XB scoring function, a halogen-bonding-aware modification of the AutoDock scoring function.

  Titov, O. I., Shulga, D. A., Palyulin, V. A., & Zefirov, N. S. 2016. Quadrupole correction for halogen bonding description in virtual screening and molecular docking. Doklady Chemistry 471(1), 338-342 link

  More information on this work is available here.

• Electrostatic Tools was used for analysis of sulfur atom anisotropy in drug-like molecules.

  Shulga, D. A., Titov, O. I., Pisarev, S. A., & Palyulin, V. A. 2018. Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields. SAR and QSAR in Environmental Research, 29(1), 21-42. link

  More information on this work is available here.

• Electrostatic Tools was used for the analysis of the anisotropic parameters variation with respect to variation of nitrogen and phosphorus substituents

  Shulga, D. A., Shaimardanov, A. R., & Palyulin, V. A. 2020. Anisotropic electrostatic models of nitrogen and phosphorus: the variation and the interpretability of the electrostatic parameters in response to structure variation. Mendeleev Communications, 30(6), 741-743. link

• Electrostatic Tools was used for development of the next generation anisotropic models, which are suited to reproduce both sigma-holes and lone electron pair features and are well defined within the local geometry reference frame. These models are called Distributed Charge Cluster (DCC) models.

  Shulga, D. A., Shaimardanov, A. R., & Palyulin, V. A. 2021. ... in progress

  More information on this work is available here.