Fernandez-Alberti S - Search Results

1

On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a protein.

Grosso M, Kalstein A, Parisi G, Roitberg AE, Fernandez-Alberti S. Grosso M, et al. J Chem Phys. 2015 Jun 28;142(24):245101. doi: 10.1063/1.4922925. J Chem Phys. 2015. PMID: 26133456

2

Evolutionary conservation of protein backbone flexibility.

Maguid S, Fernández-Alberti S, Parisi G, Echave J. Maguid S, et al. J Mol Evol. 2006 Oct;63(4):448-57. doi: 10.1007/s00239-005-0209-x. Epub 2006 Oct 4. J Mol Evol. 2006. PMID: 17021932

3

Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer.

Fernandez-Alberti S, Kleiman VD, Tretiak S, Roitberg AE. Fernandez-Alberti S, et al. J Phys Chem A. 2009 Jul 2;113(26):7535-42. doi: 10.1021/jp900904q. J Phys Chem A. 2009. PMID: 19378966

4

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water.

Bastida A, Soler MA, Zúñiga J, Requena A, Kalstein A, Fernández-Alberti S. Bastida A, et al. J Chem Phys. 2010 Jun 14;132(22):224501. doi: 10.1063/1.3435212. J Chem Phys. 2010. PMID: 20550402

5

Molecular dynamics simulations and instantaneous normal-mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-d in liquid deuterated water.

Bastida A, Soler MA, Zúñiga J, Requena A, Kalstein A, Fernández-Alberti S. Bastida A, et al. J Phys Chem A. 2010 Nov 4;114(43):11450-61. doi: 10.1021/jp106998h. J Phys Chem A. 2010. PMID: 20932051

6

Nonadiabatic excited-state molecular dynamics modeling of photoinduced dynamics in conjugated molecules.

Nelson T, Fernandez-Alberti S, Chernyak V, Roitberg AE, Tretiak S. Nelson T, et al. J Phys Chem B. 2011 May 12;115(18):5402-14. doi: 10.1021/jp109522g. Epub 2011 Jan 10. J Phys Chem B. 2011. PMID: 21218841

7

Hybrid quantum/classical simulations of the vibrational relaxation of the amide I mode of N-methylacetamide in D2O solution.

Bastida A, Soler MA, Zúñiga J, Requena A, Kalstein A, Fernández-Alberti S. Bastida A, et al. J Phys Chem B. 2012 Mar 8;116(9):2969-80. doi: 10.1021/jp210727u. Epub 2012 Feb 23. J Phys Chem B. 2012. PMID: 22304000

8

Nonadiabatic excited-state molecular dynamics: numerical tests of convergence and parameters.

Nelson T, Fernandez-Alberti S, Chernyak V, Roitberg AE, Tretiak S. Nelson T, et al. J Chem Phys. 2012 Feb 7;136(5):054108. doi: 10.1063/1.3680565. J Chem Phys. 2012. PMID: 22320726

9

Protein conformational diversity modulates sequence divergence.

Juritz E, Palopoli N, Fornasari MS, Fernandez-Alberti S, Parisi G. Juritz E, et al. Mol Biol Evol. 2013 Jan;30(1):79-87. doi: 10.1093/molbev/mss080. Epub 2012 Mar 6. Mol Biol Evol. 2013. PMID: 22396525

10

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules.

Fernandez-Alberti S, Roitberg AE, Nelson T, Tretiak S. Fernandez-Alberti S, et al. J Chem Phys. 2012 Jul 7;137(1):014512. doi: 10.1063/1.4732536. J Chem Phys. 2012. PMID: 22779670

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