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Dimer Metadynamics.
Nava M, Palazzesi F, Perego C, Parrinello M. Nava M, et al. Among authors: parrinello m. J Chem Theory Comput. 2017 Feb 14;13(2):425-430. doi: 10.1021/acs.jctc.6b00691. Epub 2017 Jan 10. J Chem Theory Comput. 2017. PMID: 28005387
Exploring the free energy surfaces of clusters using reconnaissance metadynamics.
Tribello GA, Cuny J, Eshet H, Parrinello M. Tribello GA, et al. Among authors: parrinello m. J Chem Phys. 2011 Sep 21;135(11):114109. doi: 10.1063/1.3628676. J Chem Phys. 2011. PMID: 21950852
This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello. Proc. Natl. Acad. Sci. U.S.A. 107(41), 17509 (2010)] in tandem with collective variables that describe the average structure of the co …
This approach uses the recently proposed reconnaissance metadynamics method [G. A. Tribello, M. Ceriotti, and M. Parrinello …
The allosteric communication pathways in KIX domain of CBP.
Palazzesi F, Barducci A, Tollinger M, Parrinello M. Palazzesi F, et al. Among authors: parrinello m. Proc Natl Acad Sci U S A. 2013 Aug 27;110(35):14237-42. doi: 10.1073/pnas.1313548110. Epub 2013 Aug 12. Proc Natl Acad Sci U S A. 2013. PMID: 23940332 Free PMC article.
From metadynamics to dynamics.
Tiwary P, Parrinello M. Tiwary P, et al. Among authors: parrinello m. Phys Rev Lett. 2013 Dec 6;111(23):230602. doi: 10.1103/PhysRevLett.111.230602. Epub 2013 Dec 3. Phys Rev Lett. 2013. PMID: 24476246
Molecular-dynamics simulations of urea nucleation from aqueous solution.
Salvalaglio M, Perego C, Giberti F, Mazzotti M, Parrinello M. Salvalaglio M, et al. Among authors: parrinello m. Proc Natl Acad Sci U S A. 2015 Jan 6;112(1):E6-14. doi: 10.1073/pnas.1421192111. Epub 2014 Dec 9. Proc Natl Acad Sci U S A. 2015. PMID: 25492932 Free PMC article.
de Broglie Swapping Metadynamics for Quantum and Classical Sampling.
Nava M, Quhe R, Palazzesi F, Tiwary P, Parrinello M. Nava M, et al. Among authors: parrinello m. J Chem Theory Comput. 2015 Nov 10;11(11):5114-9. doi: 10.1021/acs.jctc.5b00818. Epub 2015 Oct 23. J Chem Theory Comput. 2015. PMID: 26574309
Path Integral Metadynamics.
Quhe R, Nava M, Tiwary P, Parrinello M. Quhe R, et al. Among authors: parrinello m. J Chem Theory Comput. 2015 Apr 14;11(4):1383-8. doi: 10.1021/ct501002a. Epub 2015 Mar 6. J Chem Theory Comput. 2015. PMID: 26574350
Well-Tempered Variational Approach to Enhanced Sampling.
Valsson O, Parrinello M. Valsson O, et al. Among authors: parrinello m. J Chem Theory Comput. 2015 May 12;11(5):1996-2002. doi: 10.1021/acs.jctc.5b00076. Epub 2015 May 4. J Chem Theory Comput. 2015. PMID: 26574405
395 results