{"id":22266,"date":"2026-03-08T16:23:17","date_gmt":"2026-03-08T15:23:17","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=22266"},"modified":"2026-03-09T08:44:20","modified_gmt":"2026-03-09T07:44:20","slug":"biokt-lab-publications","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/biokt-lab-publications\/","title":{"rendered":"Bio-KT Lab Publications"},"content":{"rendered":"<div class=\"teachpress_pub_list\"><form name=\"tppublistform\" method=\"get\"><a name=\"tppubs\" id=\"tppubs\"><\/a><\/form><div class=\"tablenav\"><div class=\"tablenav-pages\"><span class=\"displaying-num\">217 entries<\/span> <a class=\"page-numbers button disabled\">&laquo;<\/a> <a class=\"page-numbers button disabled\">&lsaquo;<\/a> 1 of 22 <a href=\"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/biokt-lab-publications\/?limit=2&amp;tgid=&amp;yr=&amp;type=&amp;usr=&amp;auth=&amp;tsr=#tppubs\" title=\"next page\" class=\"page-numbers button\">&rsaquo;<\/a> <a href=\"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/biokt-lab-publications\/?limit=22&amp;tgid=&amp;yr=&amp;type=&amp;usr=&amp;auth=&amp;tsr=#tppubs\" title=\"last page\" class=\"page-numbers button\">&raquo;<\/a> <\/div><\/div><div class=\"teachpress_publication_list\"><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">217.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Luna, Emelin;  Olazabal, Ion; de Somer, Tobias;  Nachtergaele, Pieter;  Lopez, Xabier;  Ximenis, Marta; de Meester, Steven;  Sardon, Haritz<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('936','tp_links')\" style=\"cursor:pointer;\">Solvent switch strategy to facilitate the downstream process of chemical recycling of plastics<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Resources, Conservation and Recycling<\/em>, <strong>2026<\/strong>, 226<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_936\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('936','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_936\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('936','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_936\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Luna2026b,<br \/>\r\ntitle = {Solvent switch strategy to facilitate the downstream process of chemical recycling of plastics},<br \/>\r\nauthor = {Emelin Luna and Ion Olazabal and Tobias de Somer and Pieter Nachtergaele and Xabier Lopez and Marta Ximenis and Steven de Meester and Haritz Sardon},<br \/>\r\ndoi = {10.1016\/j.resconrec.2025.108686},<br \/>\r\nissn = {0921-3449},<br \/>\r\nyear  = {2026},<br \/>\r\ndate = {2026-02-23},<br \/>\r\njournal = {Resources, Conservation and Recycling},<br \/>\r\nvolume = {226},<br \/>\r\npublisher = {Elsevier BV},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('936','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_936\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1016\/j.resconrec.2025.108686\" title=\"Follow DOI:10.1016\/j.resconrec.2025.108686\" target=\"_blank\">doi:10.1016\/j.resconrec.2025.108686<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('936','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">216.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Jim\u00e9nez-Garc\u00eda, Juan Carlos;  Zeballos, Nicoll;  L\u00f3pez-Gallego, Fernando;  L\u00f3pez, Xabier;  Sancho, David De<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('933','tp_links')\" style=\"cursor:pointer;\">Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>J. Phys. Chem. Lett.<\/em>, <strong>2026<\/strong>, 17(7), 2094--2102<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_933\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('933','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_933\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('933','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_933\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Jim\u00e9nez-Garc\u00eda2026,<br \/>\r\ntitle = {Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations},<br \/>\r\nauthor = {Juan Carlos Jim\u00e9nez-Garc\u00eda and Nicoll Zeballos and Fernando L\u00f3pez-Gallego and Xabier L\u00f3pez and David De Sancho},<br \/>\r\ndoi = {10.1021\/acs.jpclett.5c03753},<br \/>\r\nissn = {1948-7185},<br \/>\r\nyear  = {2026},<br \/>\r\ndate = {2026-02-19},<br \/>\r\nurldate = {2026-02-19},<br \/>\r\njournal = {J. Phys. Chem. Lett.},<br \/>\r\nvolume = {17},<br \/>\r\nnumber = {7},<br \/>\r\npages = {2094--2102},<br \/>\r\npublisher = {American Chemical Society (ACS)},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('933','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_933\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1021\/acs.jpclett.5c03753\" title=\"Follow DOI:10.1021\/acs.jpclett.5c03753\" target=\"_blank\">doi:10.1021\/acs.jpclett.5c03753<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('933','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">215.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Guimar\u00e3es, Amanda R.;  Ballesteros, \u00d3scar R.;  Rivilla, Iv\u00e1n;  Olaizola, Irene;  Odriozola-Gimeno, Mikel; de C\u00f3zar, Abel; de Sancho, David;  Lopez, Xabier;  Banales, Jesus M.;  Coss\u00edo, Fernando P.<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('935','tp_links')\" style=\"cursor:pointer;\">Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>J. Chem. Inf. Model.<\/em>, <strong>2026<\/strong>, 66(1), 668--683<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_935\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('935','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_935\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('935','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_935\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Guimar\u00e3es2025,<br \/>\r\ntitle = {Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks},<br \/>\r\nauthor = {Amanda R. Guimar\u00e3es and \u00d3scar R. Ballesteros and Iv\u00e1n Rivilla and Irene Olaizola and Mikel Odriozola-Gimeno and Abel de C\u00f3zar and David de Sancho and Xabier Lopez and Jesus M. Banales and Fernando P. Coss\u00edo},<br \/>\r\ndoi = {10.1021\/acs.jcim.5c01654},<br \/>\r\nissn = {1549-960X},<br \/>\r\nyear  = {2026},<br \/>\r\ndate = {2026-01-12},<br \/>\r\nurldate = {2026-01-12},<br \/>\r\njournal = {J. Chem. Inf. Model.},<br \/>\r\nvolume = {66},<br \/>\r\nnumber = {1},<br \/>\r\npages = {668--683},<br \/>\r\npublisher = {American Chemical Society (ACS)},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('935','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_935\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1021\/acs.jcim.5c01654\" title=\"Follow DOI:10.1021\/acs.jcim.5c01654\" target=\"_blank\">doi:10.1021\/acs.jcim.5c01654<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('935','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">214.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Sancho, David De;  Lopez, Xabier<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('926','tp_links')\" style=\"cursor:pointer;\">Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>ELIFE<\/em>, <strong>2025<\/strong>, 14(RP104950)<\/p><p class=\"tp_pub_menu\"><span class=\"tp_abstract_link\"><a id=\"tp_abstract_sh_926\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('926','tp_abstract')\" title=\"Show abstract\" style=\"cursor:pointer;\">Abstract<\/a><\/span> | <span class=\"tp_resource_link\"><a id=\"tp_links_sh_926\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('926','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_926\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('926','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_926\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{DeSancho2025,<br \/>\r\ntitle = {Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates},<br \/>\r\nauthor = {David De Sancho and Xabier Lopez},<br \/>\r\ndoi = {10.7554\/elife.104950},<br \/>\r\nissn = {2050-084X},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-12-04},<br \/>\r\nurldate = {2025-12-04},<br \/>\r\njournal = {ELIFE},<br \/>\r\nvolume = {14},<br \/>\r\nnumber = {RP104950},<br \/>\r\npublisher = {eLife Sciences Publications, Ltd},<br \/>\r\nabstract = {&lt;jats:p&gt;Biomolecular condensates often form through the self-assembly of disordered proteins with low-complexity sequences. In these polypeptides, the aromatic amino acids phenylalanine and tyrosine act as key \u2018sticker\u2019 residues, driving the cohesion of dense phases. Recent studies on condensates suggest a hierarchy in sticker strength, with tyrosine being more adhesive than phenylalanine. This hierarchy aligns with experimental data on amino acids solubilities and potentials of mean force derived from atomistic simulations. However, it contradicts conventional chemical intuition based on hydrophobicity scales and pairwise contact statistics from experimental structures of proteins, which suggest that phenylalanine should be the stronger sticker. In this work, we use molecular dynamics simulations and quantum chemistry calculations to resolve this apparent discrepancy. Using simple model peptides and side-chain analogues, we demonstrate that the experimentally observed hierarchy arises from the lower free energy of transfer of tyrosine into the condensate, mediated by both stronger protein-protein interactions and solvation effects in the condensate environment. Notably, as the dielectric constant of the media surrounding the stickers approaches that of an apolar solvent, the trend reverses, and phenylalanine becomes the stronger sticker. These findings highlight the role of the chemical environment in modulating protein-protein interactions, providing a clear explanation for the crossover in sticker strength between tyrosine and phenylalanine in different media.&lt;\/jats:p&gt;},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('926','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_abstract\" id=\"tp_abstract_926\" style=\"display:none;\"><div class=\"tp_abstract_entry\">&lt;jats:p&gt;Biomolecular condensates often form through the self-assembly of disordered proteins with low-complexity sequences. In these polypeptides, the aromatic amino acids phenylalanine and tyrosine act as key \u2018sticker\u2019 residues, driving the cohesion of dense phases. Recent studies on condensates suggest a hierarchy in sticker strength, with tyrosine being more adhesive than phenylalanine. This hierarchy aligns with experimental data on amino acids solubilities and potentials of mean force derived from atomistic simulations. However, it contradicts conventional chemical intuition based on hydrophobicity scales and pairwise contact statistics from experimental structures of proteins, which suggest that phenylalanine should be the stronger sticker. In this work, we use molecular dynamics simulations and quantum chemistry calculations to resolve this apparent discrepancy. Using simple model peptides and side-chain analogues, we demonstrate that the experimentally observed hierarchy arises from the lower free energy of transfer of tyrosine into the condensate, mediated by both stronger protein-protein interactions and solvation effects in the condensate environment. Notably, as the dielectric constant of the media surrounding the stickers approaches that of an apolar solvent, the trend reverses, and phenylalanine becomes the stronger sticker. These findings highlight the role of the chemical environment in modulating protein-protein interactions, providing a clear explanation for the crossover in sticker strength between tyrosine and phenylalanine in different media.&lt;\/jats:p&gt;<\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('926','tp_abstract')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_926\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.7554\/elife.104950\" title=\"Follow DOI:10.7554\/elife.104950\" target=\"_blank\">doi:10.7554\/elife.104950<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('926','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">213.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Olaizola, Irene;  Odriozola-Gimeno, Mikel;  Olaizola, Paula;  Caballero-Camino, Francisco J.;  Pastor-Toyos, Noelia;  Tena-Garitaonaindia, Mireia;  Lapitz, Ainhoa;  Val, Beatriz;  Guimaraes, Amanda R.;  Asensio, Maitane;  Huici-Izagirre, Maider;  Rae, Colin; de Sancho, David;  Lopez, Xabier;  Rodrigues, Pedro M.;  Herraez, Elisa;  Briz, Oscar;  Izquierdo-Sanchez, Laura;  Eleta-Lopez, Aitziber;  Bittner, Alexander M.;  Martinez-Amesti, Ana;  Miranda, Teresa;  Ilyas, Sumera I.;  Braconi, Chiara;  Perugorria, Maria J.;  Bujanda, Luis;  Rivilla, Iv\u00e1n;  Marin, Jose J. G.;  Coss\u00edo, Fernando P.;  Banales, Jesus M.<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('920','tp_links')\" style=\"cursor:pointer;\">New platinum derivatives selectively cause double-strand DNA breaks and death in na\u00efve and cisplatin-resistant cholangiocarcinomas<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Journal of Hepatology<\/em>, <strong>2025<\/strong>, 83(5), 1077--1091<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_920\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('920','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_920\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('920','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_920\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Olaizola2025,<br \/>\r\ntitle = {New platinum derivatives selectively cause double-strand DNA breaks and death in na\u00efve and cisplatin-resistant cholangiocarcinomas},<br \/>\r\nauthor = {Irene Olaizola and Mikel Odriozola-Gimeno and Paula Olaizola and Francisco J. Caballero-Camino and Noelia Pastor-Toyos and Mireia Tena-Garitaonaindia and Ainhoa Lapitz and Beatriz Val and Amanda R. Guimaraes and Maitane Asensio and Maider Huici-Izagirre and Colin Rae and David de Sancho and Xabier Lopez and Pedro M. Rodrigues and Elisa Herraez and Oscar Briz and Laura Izquierdo-Sanchez and Aitziber Eleta-Lopez and Alexander M. Bittner and Ana Martinez-Amesti and Teresa Miranda and Sumera I. Ilyas and Chiara Braconi and Maria J. Perugorria and Luis Bujanda and Iv\u00e1n Rivilla and Jose J.G. Marin and Fernando P. Coss\u00edo and Jesus M. Banales},<br \/>\r\ndoi = {10.1016\/j.jhep.2025.04.034},<br \/>\r\nissn = {0168-8278},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-11-04},<br \/>\r\njournal = {Journal of Hepatology},<br \/>\r\nvolume = {83},<br \/>\r\nnumber = {5},<br \/>\r\npages = {1077--1091},<br \/>\r\npublisher = {Elsevier BV},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('920','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_920\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1016\/j.jhep.2025.04.034\" title=\"Follow DOI:10.1016\/j.jhep.2025.04.034\" target=\"_blank\">doi:10.1016\/j.jhep.2025.04.034<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('920','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">212.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Urriolabeitia, Asier;  Contreras-Garc\u00eda, Julia;  Sancho, David De;  L\u00f3pez, Xabier<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('921','tp_links')\" style=\"cursor:pointer;\">Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>J. Chem. Inf. Model.<\/em>, <strong>2025<\/strong>, 65(19), 10613--10623<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_921\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('921','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_921\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('921','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_921\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Urriolabeitia2025,<br \/>\r\ntitle = {Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT},<br \/>\r\nauthor = {Asier Urriolabeitia and Julia Contreras-Garc\u00eda and David De Sancho and Xabier L\u00f3pez},<br \/>\r\ndoi = {10.1021\/acs.jcim.5c01501},<br \/>\r\nissn = {1549-960X},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-10-13},<br \/>\r\nurldate = {2025-10-13},<br \/>\r\njournal = {J. Chem. Inf. Model.},<br \/>\r\nvolume = {65},<br \/>\r\nnumber = {19},<br \/>\r\npages = {10613--10623},<br \/>\r\npublisher = {American Chemical Society (ACS)},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('921','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_921\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1021\/acs.jcim.5c01501\" title=\"Follow DOI:10.1021\/acs.jcim.5c01501\" target=\"_blank\">doi:10.1021\/acs.jcim.5c01501<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('921','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">211.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Lude\u00f1a, Eduardo V.;  Ugalde, Jesus M.;  Lopez, Xabier;  Bouchard, Louis-S.;  Mujica, Vladimiro<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('923','tp_links')\" style=\"cursor:pointer;\">Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron\u2013phonon coupling, and electron\u2013electron correlation. An application to NMR-based chiral discrimination<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\">, <strong>2025<\/strong>, 163(12)<\/p><p class=\"tp_pub_menu\"><span class=\"tp_abstract_link\"><a id=\"tp_abstract_sh_923\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('923','tp_abstract')\" title=\"Show abstract\" style=\"cursor:pointer;\">Abstract<\/a><\/span> | <span class=\"tp_resource_link\"><a id=\"tp_links_sh_923\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('923','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_923\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('923','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_923\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Lude\u00f1a2025,<br \/>\r\ntitle = {Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron\u2013phonon coupling, and electron\u2013electron correlation. An application to NMR-based chiral discrimination},<br \/>\r\nauthor = {Eduardo V. Lude\u00f1a and Jesus M. Ugalde and Xabier Lopez and Louis-S. Bouchard and Vladimiro Mujica},<br \/>\r\ndoi = {10.1063\/5.0272982},<br \/>\r\nissn = {1089-7690},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-09-28},<br \/>\r\nurldate = {2025-09-28},<br \/>\r\nvolume = {163},<br \/>\r\nnumber = {12},<br \/>\r\npublisher = {AIP Publishing},<br \/>\r\nabstract = {&lt;jats:p&gt;The current status of the theoretical foundations of the Chiral-Induced Spin Selectivity (CISS) effect has substantially improved from its original one-electron formulation. However, there is a need to improve the inclusion of electron\u2013vibrational interaction, the exchange and correlation effects arising from electron\u2013electron interactions, and non-Born\u2013Oppenheimer coupling to enhance the predictive power of the theory and its agreement with experiments. In an attempt to overcome these difficulties, we advance in the present work a microscopic quantum mechanical treatment of CISS based on the relativistic Breit\u2013Pauli many-particle Hamiltonian. In particular, we determine in this context the effect that including non-Born\u2013Oppenheimer components arising in a Taylor expansion of the electron\u2013nuclear potential has on the spin\u2013orbit coupling term of this Hamiltonian. We also consider in this framework the electron\u2013electron exchange and correlation effects and propose some practical approximations based on non-relativistic approaches. Finally, we extend the application of the Breit\u2013Pauli Hamiltonian to describe nuclear\u2013nuclear spin interactions and discuss the possibility of explaining enantiomeric selectivity in cross-polarization nuclear magnetic resonance experiments.&lt;\/jats:p&gt;},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('923','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_abstract\" id=\"tp_abstract_923\" style=\"display:none;\"><div class=\"tp_abstract_entry\">&lt;jats:p&gt;The current status of the theoretical foundations of the Chiral-Induced Spin Selectivity (CISS) effect has substantially improved from its original one-electron formulation. However, there is a need to improve the inclusion of electron\u2013vibrational interaction, the exchange and correlation effects arising from electron\u2013electron interactions, and non-Born\u2013Oppenheimer coupling to enhance the predictive power of the theory and its agreement with experiments. In an attempt to overcome these difficulties, we advance in the present work a microscopic quantum mechanical treatment of CISS based on the relativistic Breit\u2013Pauli many-particle Hamiltonian. In particular, we determine in this context the effect that including non-Born\u2013Oppenheimer components arising in a Taylor expansion of the electron\u2013nuclear potential has on the spin\u2013orbit coupling term of this Hamiltonian. We also consider in this framework the electron\u2013electron exchange and correlation effects and propose some practical approximations based on non-relativistic approaches. Finally, we extend the application of the Breit\u2013Pauli Hamiltonian to describe nuclear\u2013nuclear spin interactions and discuss the possibility of explaining enantiomeric selectivity in cross-polarization nuclear magnetic resonance experiments.&lt;\/jats:p&gt;<\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('923','tp_abstract')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_923\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1063\/5.0272982\" title=\"Follow DOI:10.1063\/5.0272982\" target=\"_blank\">doi:10.1063\/5.0272982<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('923','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">210.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Balahoju, Shivaprasad Achary;  Bhattacharjee, Nicholus;  Lezama, Luis;  Lopez, Xabier;  Salcedo-Abraira, Pablo;  Rodr\u00edguez-Di\u00e9guez, Antonio;  Reta, Daniel<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('916','tp_links')\" style=\"cursor:pointer;\">Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>ACS Omega<\/em>, <strong>2025<\/strong>, 10(22), 23798--23807<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_916\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('916','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_916\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('916','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_916\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Balahoju2025,<br \/>\r\ntitle = {Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases},<br \/>\r\nauthor = {Shivaprasad Achary Balahoju and Nicholus Bhattacharjee and Luis Lezama and Xabier Lopez and Pablo Salcedo-Abraira and Antonio Rodr\u00edguez-Di\u00e9guez and Daniel Reta},<br \/>\r\ndoi = {10.1021\/acsomega.5c02989},<br \/>\r\nissn = {2470-1343},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-06-10},<br \/>\r\njournal = {ACS Omega},<br \/>\r\nvolume = {10},<br \/>\r\nnumber = {22},<br \/>\r\npages = {23798--23807},<br \/>\r\npublisher = {American Chemical Society (ACS)},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('916','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_916\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1021\/acsomega.5c02989\" title=\"Follow DOI:10.1021\/acsomega.5c02989\" target=\"_blank\">doi:10.1021\/acsomega.5c02989<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('916','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">209.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Xu, Xiang;  Soriano-Agueda, Luis;  L\u00f3pez, Xabier;  Ramos-Cordoba, Eloy;  Matito, Eduard<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('912','tp_links')\" style=\"cursor:pointer;\">How many distinct and reliable multireference diagnostics are there?<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\">, <strong>2025<\/strong>, 162(12)<\/p><p class=\"tp_pub_menu\"><span class=\"tp_abstract_link\"><a id=\"tp_abstract_sh_912\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('912','tp_abstract')\" title=\"Show abstract\" style=\"cursor:pointer;\">Abstract<\/a><\/span> | <span class=\"tp_resource_link\"><a id=\"tp_links_sh_912\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('912','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_912\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('912','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_912\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Xu2025,<br \/>\r\ntitle = {How many distinct and reliable multireference diagnostics are there?},<br \/>\r\nauthor = {Xiang Xu and Luis Soriano-Agueda and Xabier L\u00f3pez and Eloy Ramos-Cordoba and Eduard Matito},<br \/>\r\ndoi = {10.1063\/5.0250636},<br \/>\r\nissn = {1089-7690},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-03-28},<br \/>\r\nvolume = {162},<br \/>\r\nnumber = {12},<br \/>\r\npublisher = {AIP Publishing},<br \/>\r\nabstract = {<jats:p>Economical multireference (MR) diagnostics are essential for high-throughput computational studies, enabling the rapid and accurate identification of molecules affected by nondynamic correlation within large molecular datasets. Although various MR diagnostics have been proposed, benchmarking studies that help identify the criteria for an effective diagnostic are still scarce. In this article, we examine a wide range of correlation measures to evaluate their potential as MR diagnostics. We identify a small set of valid size-intensive correlation measures based on maximum metrics, exhibiting similar predictive values. Among these, we highlight INDmax, which offers an easy interpretation: it captures the largest deviation of a natural orbital occupancy from the boundary values corresponding to a single-reference wave function. No energy-based correlation measure was found suitable for constructing MR diagnostics. Finally, we demonstrate how average correlation measures, although not suitable as MR diagnostics, can provide a more comprehensive view of electron correlation within the molecule.<\/jats:p>},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('912','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_abstract\" id=\"tp_abstract_912\" style=\"display:none;\"><div class=\"tp_abstract_entry\"><jats:p>Economical multireference (MR) diagnostics are essential for high-throughput computational studies, enabling the rapid and accurate identification of molecules affected by nondynamic correlation within large molecular datasets. Although various MR diagnostics have been proposed, benchmarking studies that help identify the criteria for an effective diagnostic are still scarce. In this article, we examine a wide range of correlation measures to evaluate their potential as MR diagnostics. We identify a small set of valid size-intensive correlation measures based on maximum metrics, exhibiting similar predictive values. Among these, we highlight INDmax, which offers an easy interpretation: it captures the largest deviation of a natural orbital occupancy from the boundary values corresponding to a single-reference wave function. No energy-based correlation measure was found suitable for constructing MR diagnostics. Finally, we demonstrate how average correlation measures, although not suitable as MR diagnostics, can provide a more comprehensive view of electron correlation within the molecule.<\/jats:p><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('912','tp_abstract')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_912\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1063\/5.0250636\" title=\"Follow DOI:10.1063\/5.0250636\" target=\"_blank\">doi:10.1063\/5.0250636<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('912','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><div class=\"tp_publication tp_publication_article tp_no_bullet\"><div class=\"tp_pub_number\">208.<\/div><div class=\"tp_pub_info\"><p class=\"tp_pub_author\"> Silva-Brea, D.;  Aduriz-Arrizabalaga, J.;  Sancho, D. De;  Lopez, X.<\/p><p class=\"tp_pub_title\"><a class=\"tp_title_link\" onclick=\"teachpress_pub_showhide('901','tp_links')\" style=\"cursor:pointer;\">Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations<\/a> <span class=\"tp_pub_type tp_  article\">Journal Article<\/span> <\/p><p class=\"tp_pub_additional\"><em>Journal of Inorganic Biochemistry<\/em>, <strong>2025<\/strong>, 264, 112807<\/p><p class=\"tp_pub_menu\"><span class=\"tp_resource_link\"><a id=\"tp_links_sh_901\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('901','tp_links')\" title=\"Show links and resources\" style=\"cursor:pointer;\">Links<\/a><\/span> | <span class=\"tp_bibtex_link\"><a id=\"tp_bibtex_sh_901\" class=\"tp_show\" onclick=\"teachpress_pub_showhide('901','tp_bibtex')\" title=\"Show BibTeX entry\" style=\"cursor:pointer;\">BibTeX<\/a><\/span><\/p><div class=\"tp_bibtex\" id=\"tp_bibtex_901\" style=\"display:none;\"><div class=\"tp_bibtex_entry\"><pre>@article{Silva-Brea2025,<br \/>\r\ntitle = {Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations},<br \/>\r\nauthor = {D. Silva-Brea and J. Aduriz-Arrizabalaga and D. De Sancho and X. Lopez},<br \/>\r\ndoi = {10.1016\/j.jinorgbio.2024.112807},<br \/>\r\nissn = {0162-0134},<br \/>\r\nyear  = {2025},<br \/>\r\ndate = {2025-03-03},<br \/>\r\nurldate = {2025-03-03},<br \/>\r\njournal = {Journal of Inorganic Biochemistry},<br \/>\r\nvolume = {264},<br \/>\r\npages = {112807},<br \/>\r\npublisher = {Elsevier BV},<br \/>\r\nkeywords = {},<br \/>\r\npubstate = {published},<br \/>\r\ntppubtype = {article}<br \/>\r\n}<br \/>\r\n<\/pre><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('901','tp_bibtex')\">Close<\/a><\/p><\/div><div class=\"tp_links\" id=\"tp_links_901\" style=\"display:none;\"><div class=\"tp_links_entry\"><ul class=\"tp_pub_list\"><li><i class=\"ai ai-doi\"><\/i><a class=\"tp_pub_list\" href=\"https:\/\/dx.doi.org\/10.1016\/j.jinorgbio.2024.112807\" title=\"Follow DOI:10.1016\/j.jinorgbio.2024.112807\" target=\"_blank\">doi:10.1016\/j.jinorgbio.2024.112807<\/a><\/li><\/ul><\/div><p class=\"tp_close_menu\"><a class=\"tp_close\" onclick=\"teachpress_pub_showhide('901','tp_links')\">Close<\/a><\/p><\/div><\/div><\/div><\/div><div class=\"tablenav\"><div class=\"tablenav-pages\"><span class=\"displaying-num\">217 entries<\/span> <a class=\"page-numbers button disabled\">&laquo;<\/a> <a class=\"page-numbers button disabled\">&lsaquo;<\/a> 1 of 22 <a href=\"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/biokt-lab-publications\/?limit=2&amp;tgid=&amp;yr=&amp;type=&amp;usr=&amp;auth=&amp;tsr=#tppubs\" title=\"next page\" class=\"page-numbers button\">&rsaquo;<\/a> <a href=\"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/biokt-lab-publications\/?limit=22&amp;tgid=&amp;yr=&amp;type=&amp;usr=&amp;auth=&amp;tsr=#tppubs\" title=\"last page\" class=\"page-numbers button\">&raquo;<\/a> <\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>biokt<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[78],"tags":[],"class_list":["post-22266","post","type-post","status-publish","format-standard","hentry","category-5_kt-seminars"],"blocksy_meta":{"has_hero_section":"enabled","hero_elements":[{"id":"custom_title","enabled":true,"heading_tag":"h1","title":"Home","__id":"q83X54JDYskBj5T6QzNj0"},{"id":"custom_description","enabled":true,"description_visibility":{"desktop":true,"tablet":true,"mobile":false},"__id":"xlmilChurmepACzSDo-Xp"},{"id":"custom_meta","enabled":false,"meta_elements":[{"id":"author","enabled":true,"label":"By","has_author_avatar":"yes","avatar_size":25},{"id":"post_date","enabled":true,"label":"On","date_format_source":"default","date_format":"M j, Y"},{"id":"updated_date","enabled":false,"label":"On","date_format_source":"default","date_format":"M j, Y"},{"id":"categories","enabled":true,"label":"In","style":"simple"},{"id":"comments","enabled":true}],"page_meta_elements":{"joined":true,"articles_count":true,"comments":true},"__id":"tOv-wdK543CqOhgWbai-N"},{"id":"breadcrumbs","enabled":false,"__id":"mBcuBDLhqAhz40yPftx3t"}],"styles_descriptor":{"styles":{"desktop":"[data-prefix=\"single_blog_post\"] .entry-header .page-title {--theme-font-size:30px;} [data-prefix=\"single_blog_post\"] .entry-header .entry-meta {--theme-font-weight:600;--theme-text-transform:uppercase;--theme-font-size:12px;--theme-line-height:1.3;}","tablet":"","mobile":""},"google_fonts":[],"version":6}},"acf":[],"_links":{"self":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/22266","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/comments?post=22266"}],"version-history":[{"count":9,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/22266\/revisions"}],"predecessor-version":[{"id":22285,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/posts\/22266\/revisions\/22285"}],"wp:attachment":[{"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/media?parent=22266"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/categories?post=22266"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.ehu.eus\/chemistry\/theory\/wp-json\/wp\/v2\/tags?post=22266"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}