Concepedia

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate

T. Pooventhiran, Utsab Bhattacharyya, D. Jagadeeswara Rao, Vivek Chandramohan, Prashantha Karunakar, Ahmad Irfan, Y. Sheena Mary, Renjith Thomas

Structural Chemistry · 2020 · 69 citations · 33 references

DOI

Concepts

References

33

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 39.7K citations

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.2K citations

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SwissDock, a protein-small molecule docking web service based on EADock DSS

Aurélien Grosdidier, Vincent Zoete, Olivier Michielin · Nucleic Acids Research · 2011 · 1.9K citations · Full text

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar, Joshua Williams, Yujie Wu et al. · Journal of Chemical Theory and Computation · 2010 · 1.9K citations

PASS: prediction of activity spectra for biologically active substances

Alexey A. Lagunin, Alla Stepanchikova, Vladimir Poroikov · Bioinformatics · 2000 · 1.1K citations · Full text

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