Echenique P - Search Results

1

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

Adams S, de Castro P, Echenique P, Estrada J, Hanwell MD, Murray-Rust P, Sherwood P, Thomas J, Townsend J. Adams S, et al. Among authors: echenique p. J Cheminform. 2011 Oct 14;3:38. doi: 10.1186/1758-2946-3-38. J Cheminform. 2011. PMID: 21999363 Free PMC article.

2

Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies.

Estrada J, Echenique P, Sancho J. Estrada J, et al. Among authors: echenique p. Phys Chem Chem Phys. 2015 Dec 14;17(46):31044-54. doi: 10.1039/c5cp04348d. Phys Chem Chem Phys. 2015. PMID: 26530878

3

Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence.

Alonso JL, Clemente-Gallardo J, Cuchí JC, Echenique P, Falceto F. Alonso JL, et al. Among authors: echenique p. J Chem Phys. 2012 Aug 7;137(5):054106. doi: 10.1063/1.4737861. J Chem Phys. 2012. PMID: 22894331 Free article.

4

Non-adiabatic effects within a single thermally averaged potential energy surface: thermal expansion and reaction rates of small molecules.

Alonso JL, Castro A, Clemente-Gallardo J, Echenique P, Mazo JJ, Polo V, Rubio A, Zueco D. Alonso JL, et al. Among authors: echenique p. J Chem Phys. 2012 Dec 14;137(22):22A533. doi: 10.1063/1.4747699. J Chem Phys. 2012. PMID: 23249070

5

A physically meaningful method for the comparison of potential energy functions.

Alonso JL, Echenique P. Alonso JL, et al. Among authors: echenique p. J Comput Chem. 2006 Jan 30;27(2):238-52. doi: 10.1002/jcc.20337. J Comput Chem. 2006. PMID: 16331642

6

Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulation.

Echenique P, Alonso JL. Echenique P, et al. J Comput Chem. 2006 Jul 30;27(10):1076-87. doi: 10.1002/jcc.20424. J Comput Chem. 2006. PMID: 16685717

7

Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensemble.

Alonso JL, Castro A, Clemente-Gallardo J, Cuchí JC, Echenique P, Esteve JG, Falceto F. Alonso JL, et al. Among authors: echenique p. Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Feb;91(2):022137. doi: 10.1103/PhysRevE.91.022137. Epub 2015 Feb 25. Phys Rev E Stat Nonlin Soft Matter Phys. 2015. PMID: 25768488

8

Relevant distance between two different instances of the same potential energy in protein folding.

Alonso JL, Echenique P. Alonso JL, et al. Among authors: echenique p. Biophys Chem. 2005 Apr 1;115(2-3):159-68. doi: 10.1016/j.bpc.2004.12.021. Epub 2004 Dec 24. Biophys Chem. 2005. PMID: 15752599

9

Quantum mechanical calculation of the effects of stiff and rigid constraints in the conformational equilibrium of the alanine dipeptide.

Echenique P, Calvo I, Alonso JL. Echenique P, et al. J Comput Chem. 2006 Nov 15;27(14):1733-47. doi: 10.1002/jcc.20467. J Comput Chem. 2006. PMID: 16900494

10

Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets.

Echenique P, Alonso JL. Echenique P, et al. J Comput Chem. 2008 Jul 15;29(9):1408-22. doi: 10.1002/jcc.20900. J Comput Chem. 2008. PMID: 18270966

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