Ortega J - Search Results

1

Two-step ATP-driven opening of cohesin head.

Marcos-Alcalde Í, Mendieta-Moreno JI, Puisac B, Gil-Rodríguez MC, Hernández-Marcos M, Soler-Polo D, Ramos FJ, Ortega J, Pié J, Mendieta J, Gómez-Puertas P. Marcos-Alcalde Í, et al. Among authors: ortega j. Sci Rep. 2017 Jun 12;7(1):3266. doi: 10.1038/s41598-017-03118-9. Sci Rep. 2017. PMID: 28607419 Free PMC article.

2

A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules.

Mendieta-Moreno JI, Marcos-Alcalde I, Trabada DG, Gómez-Puertas P, Ortega J, Mendieta J. Mendieta-Moreno JI, et al. Among authors: ortega j. Adv Protein Chem Struct Biol. 2015;100:67-88. doi: 10.1016/bs.apcsb.2015.06.003. Epub 2015 Jul 15. Adv Protein Chem Struct Biol. 2015. PMID: 26415841 Free article. Review.

3

fireball/amber: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems.

Mendieta-Moreno JI, Walker RC, Lewis JP, Gómez-Puertas P, Mendieta J, Ortega J. Mendieta-Moreno JI, et al. Among authors: ortega j. J Chem Theory Comput. 2014 May 13;10(5):2185-93. doi: 10.1021/ct500033w. J Chem Theory Comput. 2014. PMID: 26580543

4

Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.

Mendieta-Moreno JI, Trabada DG, Mendieta J, Lewis JP, Gómez-Puertas P, Ortega J. Mendieta-Moreno JI, et al. Among authors: ortega j. J Phys Chem Lett. 2016 Nov 3;7(21):4391-4397. doi: 10.1021/acs.jpclett.6b02168. Epub 2016 Oct 25. J Phys Chem Lett. 2016. PMID: 27768300

5

Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA.

Soler-Polo D, Mendieta-Moreno JI, Trabada DG, Mendieta J, Ortega J. Soler-Polo D, et al. Among authors: ortega j. J Chem Theory Comput. 2019 Dec 10;15(12):6984-6991. doi: 10.1021/acs.jctc.9b00757. Epub 2019 Nov 8. J Chem Theory Comput. 2019. PMID: 31665604

6

A closed local-orbital unified description of DFT and many-body effects.

Flores F, Soler-Polo D, Ortega J. Flores F, et al. Among authors: ortega j. J Phys Condens Matter. 2022 May 30;34(30). doi: 10.1088/1361-648X/ac6eae. J Phys Condens Matter. 2022. PMID: 35545077

7

A local-orbital density functional formalism for a many-body atomic Hamiltonian: Hubbard-Hund's coupling and DFT + U functional.

Soler-Polo D, Ortega J, Flores F. Soler-Polo D, et al. Among authors: ortega j. J Phys Condens Matter. 2021 Aug 12;33(42). doi: 10.1088/1361-648X/ac1155. J Phys Condens Matter. 2021. PMID: 34225265

8

Coupled Sublattice Melting and Charge-Order Transition in Two Dimensions.

Smith TS, Ming F, Trabada DG, Gonzalez C, Soler-Polo D, Flores F, Ortega J, Weitering HH. Smith TS, et al. Among authors: ortega j. Phys Rev Lett. 2020 Mar 6;124(9):097602. doi: 10.1103/PhysRevLett.124.097602. Phys Rev Lett. 2020. PMID: 32202895

9

Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism.

Zobač V, Lewis JP, Abad E, Mendieta-Moreno JI, Hapala P, Jelínek P, Ortega J. Zobač V, et al. Among authors: ortega j. J Phys Condens Matter. 2015 May 8;27(17):175002. doi: 10.1088/0953-8984/27/17/175002. Epub 2015 Mar 20. J Phys Condens Matter. 2015. PMID: 25791682

10

Mechanism of the band gap opening across the order-disorder transition of Si(111)(4 x 1)-In.

González C, Guo J, Ortega J, Flores F, Weitering HH. González C, et al. Among authors: ortega j. Phys Rev Lett. 2009 Mar 20;102(11):115501. doi: 10.1103/PhysRevLett.102.115501. Epub 2009 Mar 17. Phys Rev Lett. 2009. PMID: 19392212

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