Concepedia

Synthetic 1,2,3-triazole-linked glycoconjugates bind with high affinity to human galectin-3

Marcelo Fiori Marchiori, Dênio Emanuel Pires Souto, Leandro Oliveira Bortot, João Francisco Pereira, Lauro T. Kubota, Richard D. Cummings, Marcelo Dias‐Baruffi, Ivone Carvalho, Vanessa Leiria Campo

Bioorganic & Medicinal Chemistry · 2015 · 34 citations · 48 references

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48

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

, , +17

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

, , +17

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

, , +13

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

, , +14

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15