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Preconditioners for the geometry optimisation and saddle point search of molecular systems.
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- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-32105-x
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The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
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- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 633, doi. 10.1002/jcc.23839
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- Article
Metal-binding sites at the active site of restriction endonuclease BamHI can conform to a one-ion mechanism.
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- Biological Chemistry, 2007, v. 388, n. 1, p. 73, doi. 10.1515/BC.2007.009
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- Article