Concepedia

Reactive natural deep eutectic solvents increase selectivity and efficiency of lipase catalyzed esterification of carbohydrate polyols

Alina Ramona Buzatu, Miguel A. Soler, Sara Fortuna, Ozge Ozkilinc, Diana Maria Dreavă, Ioan Bîtcan, Valentin Badea, Paolo Giannozzi, Federico Fogolari, Lucia Gardossi,

Catalysis Today · 2023 · 42 citations · 50 references

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50

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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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

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Polymorphic transitions in single crystals: A new molecular dynamics method

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

, , +15

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

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LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations

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