Concepedia
Biophysical Chemistry · 2024 · 37 citations · 28 references
Life SciencesBiochemistryPharmacologyDrug DiscoveryEnzymologyGlycosidic Bond FormationGlycosidase InhibitionGlycosidase InhibitorsGlycosidic Bond Cleavage Pathways
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations
Natural Sciences, Chemistry, Physics +17
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text
Pharmacy, Chemistry, Medicinal Chemistry +17
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text
Computing, Computer Science, High-performance Computing +11
Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations
Natural Sciences, Chemistry, Physics +15