“Computational tools for the study of biomolecules”

“Computational tools for the study of biomolecules”

Authors: P. G. Jambrina, J. Aldegunde

Ref. in M. Martin, M. Eden, N. Chemmangattuvalappil (Eds): Tools for chemical product design: From consumer products to biomedicine , https://doi.org/10.1016/B978-0-444-63683-6.00020-4

State-changing processes for ions in cold traps: LiH- molecules colliding with He as a buffer gas

State-changing processes for ions in cold traps: LiH^– molecules colliding with He as a buffer gas

Authors: González-Sańchez, F.A. Gianturco, R. Wester

Ref. Journal of Physics B 49, 235201 (2016) DOI111111

Measurement of the binding energy of ultracold Rb87Cs133 molecules using an offset-free optical frequency comb

Measurement of the binding energy of ultracold Rb⁸⁷Cs¹³³ molecules using an offset-free optical frequency comb

Authors: P. K. Molony, A. Kumar, P. D. Gregory, R. Kliese, T. Puppe, C. R. Le Sueur, J. Aldegunde, J. M. Hutson S. L. Cornish

Ref. Physical Review A 94, 022507 (2016)  DOI:10.1103/PhyrevA.94.022507  

Controlling the rotational and hyperfine state of ultracold Rb87Cs133 molecules

Controlling the rotational and hyperfine state of ultracold Rb⁸⁷Cs¹³³ molecules

Authors:P. D. Gregory, J. Aldegunde, J. M. Hutson and S. L. Cornish

Ref.Physical Review A 94, 041403 (2016)  DOI:10.1103/PhysRevA.94.041403 

Product lambda-doublet ratios as an imprint of chemical reaction mechanism

Product lambda-doublet ratios as an imprint of chemical reaction mechanism

Authors:P. G. Jambrina, A. Zanchet, J. Aldegunde, M. Brouard, F. J. Aoiz

Ref.Nature Communications 7, 13439 (2016) DOI:10.1038/ncomms13439  

Multiple scattering mechanisms causing interference effects in the different ial cross sections of H + D2 ® HD (v’=4, j’) + D at 3.26 eV collision energy

Multiple scattering mechanisms causing interference effects in the differential cross sections of H + D₂ ® HD (v‘=4, j‘) + D at 3.26 eV collision energy

Authors:Sneha, H. Gao, R. N. Zare, P. G. Jambrina, M. Menéndez, F. J. Aoiz

Ref.Chem. Phys. , 145, 024308, (2016), DOI doi.org/10.1063/1.4955294

Light-regulated molecular trafficking in a synthetic water-soluble host

Light-regulated molecular trafficking in a synthetic water-soluble host

Authors:del Barrio, S. T. J. Ryan, P. G. Jambrina. E. Rosta, O. A. Scherman

Ref.Am. Chem. Soc., 138, 5745-5748, (2016), DOI doi.org/10.1021/jacs.5b11642

Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free energy simulation

Understanding the mechanism of the hydrogen abstraction from arachidonic acid catalyzed by the human enzyme 15-lipoxygenase-2. A quantum mechanics/molecular mechanics free energy simulation

Authors:Suardiaz, P. G. Jambrina, L. Masgrau, A. Gonzalez-Lafont, E. Rosta, J. M. Lluch

Ref.Chem. Theory Comput., 12, 2079-2090, (2016), DOI doi.org/10.1021/acs.jctc.5b01236

Phosphorylation of RAF kinase dimers drives conformational changes that facilitate transactivation

Phosphorylation of RAF kinase dimers drives conformational changes that facilitate transactivation

Authors:P. G. Jambrina, N. Rauch, R. Pilkington, K. Rybakova, L. K. Nguyen, B. N. Kholodenko, N-V. Buchete, W. Kolch, E. Rosta

Ref.Angewandte, 55, 983-986, (2016), DOI doi.org/10.1002/anie.201509272

Effects of reagent rotation on interferences in the product angular distributions of chemical reactions

Effects of reagent rotation on interferences in the product angular distributions of chemical reactions

Authors:G. Jambrina, J. Aldegunde, F. J. Aoiz, M. Sneha, R. N. Zare

Ref.Chem. Sci, 7, 642-649, (2016), DOI doi.org/10.1039/C5SC03373J