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GROMACS: fast, flexible, and free.
Van Der Spoel D, Lindahl E, Hess B, Groenhof G, Mark AE, Berendsen HJ. Van Der Spoel D, et al. Among authors: groenhof g. J Comput Chem. 2005 Dec;26(16):1701-18. doi: 10.1002/jcc.20291. J Comput Chem. 2005. PMID: 16211538
Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics.
Donnini S, Tegeler F, Groenhof G, Grubmüller H. Donnini S, et al. Among authors: groenhof g. J Chem Theory Comput. 2011 Jun 14;7(6):1962-1978. doi: 10.1021/ct200061r. Epub 2011 Apr 25. J Chem Theory Comput. 2011. PMID: 21687785 Free PMC article.
Introduction to QM/MM simulations.
Groenhof G. Groenhof G. Methods Mol Biol. 2013;924:43-66. doi: 10.1007/978-1-62703-017-5_3. Methods Mol Biol. 2013. PMID: 23034745 Review.
67 results