Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data

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

Crystal Structure at 3.5 Å Resolution of HIV-1 Reverse Transcriptase Complexed with an Inhibitor

Lori A. Kohlstaedt, J Wang, Jonathan M. Friedman et al. · Science · 1992 · 1.9K citations

Life Sciences, Biochemistry, Molecular Biology +17

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

Géza Fogarasi, Xuefeng Zhou, Patterson W. Taylor et al. · Journal of the American Chemical Society · 1992 · 946 citations

Natural Sciences, Chemistry, Computational Chemistry +9

Ab initio vibrational Raman and Raman optical activity spectra

Prasad L. Polavarapu · The Journal of Physical Chemistry · 1990 · 893 citations

Natural Sciences, Chemistry, Molecular Physics +12

Inhibition of HIV-1 Replication by a Nonnucleoside Reverse Transcriptase Inhibitor

Vincent J. Merluzzi, Karl D. Hargrave, Mark E. Labadia et al. · Science · 1990 · 746 citations

Life Sciences, Medicinal Chemistry, Molecular Biology +17