Concepedia

Developing novel classes of protein kinase CK1δ inhibitors by fusing [1,2,4]triazole with different bicyclic heteroaromatic systems

Ilenia Grieco, Maicol Bissaro, Davide Benedetto Tiz, Daniel I. Pérez, Conception Perez, Ana Martı́nez, Elena Mariotto, Roberta Bortolozzi, Giampietro Viola, Giorgio Cozza,

European Journal of Medicinal Chemistry · 2021 · 17 citations · 57 references

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57

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation · 2015 · 11.1K citations

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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Peter Eastman, Jason Swails, John D. Chodera et al. · PLoS Computational Biology · 2017 · 2.8K citations · Full text

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A small molecule–kinase interaction map for clinical kinase inhibitors

Miles A. Fabian, William Biggs, Daniel K. Treiber et al. · Nature Biotechnology · 2005 · 1.9K citations · Full text

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method

Araz Jakalian, Bruce L. Bush, D. B. Jack et al. · Journal of Computational Chemistry · 2000 · 1.6K citations

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