Concepedia

Synthesis, QTAIM, anticancer activity analysis of pyrrole-imidazole/benzimidazole derivatives and investigation of their reactivity properties using DFT calculations and molecular docking

Anant Ram, Poonam Rawat, Sharda Pandey, Anupama Pandey, Anshu Gautam, Shipra Gautam, Prakash, Amul Darwari, Alok Ranjan, Pashupati Nath Shukla,

Journal of Molecular Structure · 2024 · 20 citations · 37 references

References

37

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

Natural Sciences, Chemistry, Physics +10

Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities

Enrique Espinosa, Elı́es Molins, Claude Lecomte · Chemical Physics Letters · 1998 · 3.5K citations

Natural Sciences, Chemistry, Physics +16

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations

Natural Sciences, Chemistry, Physics +11

The HDOCK server for integrated protein–protein docking

Yumeng Yan, Huanyu Tao, Jiahua He et al. · Nature Protocols · 2020 · 1.8K citations

Life Sciences, Biochemistry, Bioinformatics +13

PDBsum: Structural summaries of PDB entries

Roman A. Laskowski, Jagoda Jabłońska, Lukáš Pravda et al. · Protein Science · 2017 · 1.8K citations · Full text

Life Sciences, Biochemistry, Bioinformatics +15