• QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes 

  Lence Quintana, Emilio José; der Kamp, Marc W. van; González Bello, Concepción; Mulholland, Adrian J. (Royal Society of Chemistry, 2018)

  Type II dehydroquinase enzymes (DHQ2), recognized targets for antibiotic drug discovery, show significantly different activities dependent on the species: DHQ2 from Mycobacterium tuberculosis (MtDHQ2) and Helicobacter ...

• Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution 

  Kannath, Suraj; Adamczyk, Paweł; Ferro Costas, David; Fernández Ramos, Antonio; Major, Dan Thomas; Dybała-Defratyka, Agnieszka (American Chemical Society, 2020)

  Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a path-integral formalism in combination ...

• Different-Length Hydrazone Activated Polymers for Plasmid DNA Condensation and Cellular Transfection 

  Priegue Caamaño, Juan Manuel; Lostalé Seijo, Irene; Crisan, Daniel; Granja Guillán, Juan Ramón; Fernández Trillo, Francisco; Montenegro García, Javier (American Chemical Society, 2018)

  The recent advances in genetic engineering demand the development of conceptually new methods to prepare and identify efficient vectors for the intracellular delivery of different nucleotide payloads ranging from short ...

• A Single Mutation is Sufficient to Modify the Metal Selectivity and Specificity of a Eukaryotic Manganese Superoxide Dismutase to Encompass Iron 

  Hunter, Thérèse; Bonetta, Rosalin; Sacco, Anthony; Vella, Marita; Sultana, Paul-Michael; Trinh, Chi H.; Fadia, Hava B. R.; Borowski, Tomasz; García Fandiño, Rebeca; Stockner, Thomas; Hunter, Gary J. (Wiley, 2018)

  We have generated a site‐directed mutant of the manganese superoxide dismutase SOD‐3 of C.elegans (MnSOD‐3) which modifies the metal specificity of the enzyme. While wild‐type MnSOD‐3 functions with manganese in the active ...

• Chemo- and Regioselective Lysine Modification on Native Proteins 

  Matos, Maria João Correia Pinto Carvalho de; Oliveira, Bruno L.; Martínez Saéz, Nuria; Guerreiro, Ana; Cal, Pedro M.S.D.; Bertoldo, Jean Borges; Maneiro Rey, María; Perkins, Elizabeth; Howard, Julie A.; Deery, Michael J.; Chalker, Justin M.; Corzana, Francisco; Jiménez Osés, Gonzalo; Bernardes, Gonçalo J.L. (American Chemical Society, 2018)

  Site-selective chemical conjugation of synthetic molecules to proteins expands their functional and therapeutic capacity. Current protein modification methods, based on synthetic and biochemical technologies, can achieve ...

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