Journal & Books

2023

“NMRlipids Databank makes data-driven analysis of biomembrane properties accessible for all”
Anne M Kiirikki, Hanne Antila, Lara Bort, Pavel Buslaev, Fernando Favela, Tiago Mendes Ferreira, Patrick FJ Fuchs, Rebeca Garcia-Fandino, Ivan Gushchin, Batuhan Kav, Patrik Kula, Milla Kurki, Alexander Kuzmin, Jesper J Madsen, Markus S Miettinen, Ricky Nencini, Thomas Piggot, Ángel Piñeiro, Suman Samantray, Fabián Suarez-Leston, OH Ollila 10.26434/chemrxiv-2023-jrpwm D O I: 10.26434/chemrxiv-2023-jrpwm
“Design, Development and Validation of an Educational Methodology Using Immersive Augmented Reality for STEAM Education”
Santiago Delgado-Rodríguez, Silvia Carrascal Domínguez, Rebeca Garcia-Fandino
Journal of New Approaches in Educational Research. 2023, 12(1): 19-39. https://doi.org/10.7821/naer.2023.1.1250

2022

“Unravelling hierarchical levels of structure in lipid membranes”
Alexandre Blanco-González, Ángel Piñeiro, Rebeca García-Fandiño. Computational and Structural Biotechnology Journal
Volume 20, 2022, Pages 2798-2806

“Not so rigid capsids based on cyclodextrin complexes: Keys to design”
Fabián Suárez-Lestón, Pablo F Garrido, Ángel Piñeiro, Rebeca Garcia-Fandino. Journal of Colloid and Interface Science
Volume 623, October 2022, Pages 938-946

“Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison”
Daniel Conde, Pablo F Garrido, Martín Calvelo, Ángel Piñeiro, Rebeca Garcia-Fandino. International Journal of Molecular Sciences. Volume 23, Issue 6, 15 March 2022, 3158

“Partition of antimicrobial D-L-α-cyclic peptides into bacterial model membranes”
Barbara Claro, Eva Gonzalez-Freire, Juan R Granja, Rebeca Garcia-Fandiño, Jana Gallová, Daniela Uhrikova, Aleksander Fedorov, Ana Coutinho, Margarida Bastos. Biochimica et Biophysica Acta (BBA) – Biomembranes. Volume 1864, Issue 1, 1 February 2022, 183729

“Remdesivir interactions with sulphobutylether-β-cyclodextrins: A case study using selected substitution patterns”
Ángel Piñeiro, James Pipkin, Vince Antle, Rebeca Garcia-Fandino. Journal of Molecular Liquids. Volume 346, 15 January 2022, 117157

“Retos del profesorado en los nuevos contextos de enseñanza-aprendizaje. Innovación educativa en asignaturas de ciencias de Educación Secundaria con recursos tecnológicos inmersivos”
Santiago Delgado Rodríguez, Silvia Carrascal Domínguez, Rebeca García Fandiño.  Docencia y aprendizaje: Competencias, identidad y formación de profesorado, 2022, ISBN 978-84-19071-64-4, págs. 727-746

“SuPepMem: A database of innate immune system peptides and their cell membrane interactions”
Fabián Suarez-Leston, Martin Calvelo, Gideon F Tolufashe, Alicia Muñoz, Uxía Veleiro, César Porto, Margarida Bastos, Ángel Piñeiro, Rebeca Garcia-Fandino. Computational and Structural Biotechnology Journal. Volume 20, 2022, Pages 874-881

2021

“Cyclodextrin dimers: a versatile approach to optimizing encapsulation and their application to therapeutic extraction of toxic oxysterols”
Amelia M Anderson, Tamari Kirtadze, Milo Malanga, Darren Dinh, Carolyn Barnes, Angielyn Campo, Daniel M Clemens, Rebeca Garcia-Fandiño, Ángel Piñeiro, Matthew S O’Connor. International Journal of Pharmaceutics 2021, 120522
“Effect of Water Models on Transmembrane Self-Assembled Cyclic Peptide Nanotubes”
Martin Calvelo, Charlotte I Lynch, Juan R Granja, Mark SP Sansom, Rebeca Garcia-Fandiño. ACS Nano 2021, 15, 4, 7053–7064
“Short oligoalanine helical peptides for supramolecular nanopore assembly and protein cytosolic delivery”
Marta Pazo, Giulia Salluce, Irene Lostalé-Seijo, Marisa Juanes, Francisco Gonzalez, Rebeca Garcia-Fandiño and Javier Montenegro. RSC Chemical Biology 2021, 2 (2), 503-512

2020

“Membrane targeting antimicrobial cyclic peptide nanotubes–an experimental and computational study”
B Claro, E González-Freire, M Calvelo, LJ Bessa, E Goormaghtigh, M Amorín, J R Granja, R Garcia-Fandiño, M Bastos
Colloids and Surfaces B: Biointerfaces 2020,196, 111349
“The Lord of the NanoRings: Cyclodextrins and the battle against SARS-CoV-2” 
PF Garrido, M Calvelo, A Blanco-González, U Veleiro, F Suárez, D Conde,A Cabezón, A Piñeiro, R Garcia-Fandino 
International Journal of Pharmaceutics 2020, 588, 119689
“An immersive journey to the molecular structure of SARS-CoV-2: Virtual reality in COVID-19”
M Calvelo, Á Piñeiro, R Garcia-Fandino.
Computational and Structural Biotechnology Journal 2020,18,2621-2628
“In Vitro–In Silico Modeling Approach to Rationally Designed Simple and Versatile Drug Delivery Systems”
BL Bouzo, M Calvelo, M Martín-Pastor, R García-Fandiño, M de la Fuente
The Journal of Physical Chemistry B 2020, 124 (28), 5788-5800
“Parallel versus antiparallel β‐sheet structure in cyclic peptide hybrids containing γ‐or δ‐cyclic amino acids”
M Calvelo, A Lamas, A Guerra, M Amorín, R Garcia-Fandino, JR Granja
Chemistry–A European Journal 2020, 26 (26), 5846-5858
“Rings, Hexagons, Hetals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes”
P F Garrido, M Calvelo, R Garcia-Fandiño, Á Piñeiro
Biomolecules 2020, 10 (3), 431
“Delving into the origin of destructive inflammation in COVID-19: a betrayal of natural host defense peptides?”
R Garcia-Fandino, Á Piñeiro
Frontiers in Immunology 2020, 11, 610024
“Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes”
P Fernández Garrido, M Calvelo Souto, R García Fandiño, A Piñeiro
MDPI 2020  10, 431
“Skeletal diversity in Pt-and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways”
R Nelson, M Calvelo, R García-Fandiño, A Lledós, G Ujaque, J L Mascareñas, F López
Chemical Science 2020,  11 (16), 4209-4220

2019

“Tight Xenon Confinement in a Crystalline Sandwich‐like Hydrogen‐Bonded Dimeric Capsule of a Cyclic Peptide”
A Pizzi, HL Ozores, M Calvelo, R García‐Fandiño, M Amorín, N Demitri, G Terraneo, S Bracco, A Comotti, P Sozzani, C X Bezuidenhout, P Metrangolo, J R Granja
Angewandte Chemie 2019, 131 (41), 14614-14618
“Rhodium‐Catalyzed Annulation of ortho‐Alkenyl Anilides with Alkynes: Formation of Unexpected Naphthalene Adducts”
A Seoane, C Comanescu, N Casanova, R García‐Fandiño, X Diz, J L Mascareñas, M Gulías
Angewandte Chemie International Edition 2019, 58 (6), 1700-1704
“Competitive double-switched self-assembled cyclic peptide nanotubes: a dual internal and external control”
M Calvelo, JR Granja, R Garcia-Fandino
Physical Chemistry Chemical Physics 2019, 21 (37), 20750-20756

2018

“A single mutation is sufficient to modify the metal selectivity and specificity of a eukaryotic manganese superoxide dismutase to encompass iron”
T Hunter, R Bonetta, A Sacco, M Vella, PM Sultana, CH Trinh, HBR Fadia, T Borowski, R Garcia‐Fandiño, T Stockner, GJ Hunter
Chemistry–A European Journal 2018, 24 (20), 5303-5308
“GADDLE Maps: General Algorithm for Discrete Object Deformations Based on Local Exchange Maps”
JM Otero-Mato, H Montes-Campos, M Calvelo, R Garcia-Fandino, LJ Gallego, A Pineiro, LM Varela
Journal of chemical theory and computation 2018, 14 (2), 466-478
“Design and applications of cyclic peptides”
B Claro, M Bastos, R Garcia-Fandino
Peptide Applications in Biomedicine, Biotechnology and Bioengineering, 2018, 87-129

2017

“University of Porto, Porto, Portugal”
B Claro, M Bastos, R Garcia-Fandino
Peptide Applications in Biomedicine, Biotechnology and Bioengineering, 2017, 87-129
“cis-Platinum Complex Encapsulated in Self-Assembling Cyclic Peptide Dimers”
N Rodriguez-Vazquez, R Garcia-Fandino, MJ Aldegunde, J Brea, MI Loza, M Amorin, JR Granja
Organic letters 2017, 19 (10), 2560-2563
“Palladium-Catalyzed Formal (5 + 2) Annulation between ortho-Alkenylanilides and Allenes”
B Cendón, N Casanova, C Comanescu, R García-Fandiño, A Seoane,M Gulías, JL Mascareñas
Organic letters 2017, 19 (7), 1674-1677
“Palladium-catalyzed formal (5+ 2) annulation between ortho-alkenylanilides and allenes”
B Cendón Mariño, N Casanova González, C Comanescu, R García-Fandiño, A Seoane-Fernández, M Gulías-Costa, JL Mascareñas-Cid
American Chemical Society 2017, 19(7), 1674-1677
“Hydrazone-modulated peptides for efficient gene transfection”
I Louzao, R García-Fandiño, J Montenegro
Journal of Materials Chemistry 2017,B 5 (23), 4426-4434
“Unha enxeñeira ou científica en cada cole”
E Calvo Iglesias, MJ Pérez Comuñas, P López Martínez, MI Aymerich-López, MC Bao-Varela, MT Flores-Arias, R García-Fandiño, N Costas-Lago, Mª Rodríguez-Malmierca, E Cernadas-García, A Hospido-Quintana, L Roibás-Cela, JF Ling-Ling, AM García-Deibe, R Domínguez-González, L Acevedo-Arteaga, MD Pérez-Meirás, MJ Taboada-Iglesias, E López-Lago, E Aguayo-Lorenzo
Universidade de Vigo, Servizo de Publicacións 2017
“Pore-and Channel-Forming Peptides and Their Mimetics”
R Garcia-Fandiño, M Calvelo, JR Granja
Elsevier 2017, 539-573.
“Hydrazone-modulated peptides for efficient gene transfection”
I Louzao, R García-Fandiño, J Montenegro
Journal of Materials Chemistry 2017, B 5 (23), 4426-4434

2016

“Cyclo-lib: a database of computational molecular dynamics simulations of cyclodextrins”
E Mixcoha, R Rosende, R Garcia-Fandino, Á Piñeiro
Bioinformatics 2016, 32 (21), 3371-3373
“Palladium(II)-Catalyzed Annulation between ortho-Alkenylphenols and Allenes. Key Role of the Metal Geometry in Determining the Reaction Outcome”
N Casanova, KP Del Rio, R García-Fandiño, JL Mascareñas, M Gulías
ACS catalysis 2016, 6 (5), 3349-3353
“Lipid bilayer membrane perturbation by embedded nanopores: A simulation study”
R Garcia-Fandino, A Pineiro, JL Trick, MSP Sansom
ACS nano 2016, 10 (3), 3693-3701
“A designed DNA binding motif that recognizes extended sites and spans two adjacent major grooves”
J Rodríguez Villar, J Mosquera Mosquera, R García Fandiño, ME Vázquez-Sentís, JL Mascareñas-Cid
Royal Society of Chemistry 2016, 7, 3298–3303
“Self-assembling α, γ-cyclic peptides that generate cavities with tunable properties”
N Rodríguez-Vázquez, R García-Fandiño, M Amorín, JR Granja
Chemical science 2016, 7 (1), 183-187

2015

“Self-assembly of silver metal clusters of small atomicity on cyclic peptide nanotubes”
M Cuerva, R García-Fandiño, C Vázquez-Vázquez, MA López-Quintela, …
ACS nano 2015, 9 (11), 10834-10843
“Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α, γ-peptide nanotubes”
M Calvelo, S Vázquez, R García-Fandiño
Physical Chemistry Chemical Physics 2015, 17 (43), 28586-28601

2014

“Membrane-targeted self-assembling cyclic peptide nanotubes”
N Rodriguez-Vazquez, H Lionel Ozores, A Guerra, E Gonzalez-Freire, A Fuertes, M Panciera, JM Priegue, J Outeiral, J Montenegro, R Garcia-Fandino, M Amorin, JR Granja
Current topics in medicinal chemistry 2014, 14 (23), 2647-2661
“Self‐Sorting of Cyclic Peptide Homodimers into a Heterodimeric Assembly Featuring an Efficient Photoinduced Intramolecular Electron‐Transfer Process”
G Aragay, B Ventura, A Guerra, I Pintre, C Chiorboli, R García‐Fandiño, L Flamigni, JR Granja, P Ballester
Chemistry–A European Journal 2014, 20 (12), 3427-3438

2013

“Effect of organochloride guest molecules on the stability of homo/hetero self-assembled α, γ-cyclic peptide structures: A computational study toward the control of nanotube length”
R Garcia-Fandino, JR Granja
The Journal of Physical Chemistry C 2013, 117 (19), 10143-10162
“Rhodium (III)-catalyzed intramolecular annulations involving amide-directed C–H activations: synthetic scope and mechanistic studies”
N Quiñones, A Seoane, R García-Fandiño, JL Mascareñas, M Gulías
Chemical Science 2013, 4 (7), 2874-2879

2012

“Defining the nature of thermal intermediate in 3 state folding proteins: apoflavodoxin, a study case”
R García-Fandiño, P Bernadó, S Ayuso-Tejedor, J Sancho, M Orozco
PLoS Comput Biol 2012, 8 (8), e1002647
“Palladium-catalyzed conjugate addition of terminal alkynes to enones”
L Villarino, R García-Fandiño, F Lopez, JL Mascarenas
Organic letters 2012, 14 (12), 2996-2999
“Designing biomimetic pores based on carbon nanotubes”
R García-Fandiño, MSP Sansom
Proceedings of the National Academy of Sciences 2012, 109 (18), 6939-6944
“Synthesis of supramolecular nanotubes”
R García‐Fandiño, M Amorín, JR Granja
Supramolecular Chemistry: From Molecules to Nanomaterials 2012, 16
“Palladium-Catalyzed Conjugate Addition of Terminal Alkynes to Enones”
L Villarino Palmaz, R García Fandiño, F López García, JL Mascareñas-Cid
American Chemical Society 2012, 14, 12, 2996-2999
“Transmembrane ion transport by self-assembling α, γ-peptide nanotubes Chem”
R García-Fandiño, M Amorín, L Castedo, JR Granja
Sci 2012, 3, 3280-3285
“Mechanistic study on the palladium-catalyzed (3+ 2) intramolecular cycloaddition of alk-5-enylidenecyclopropanes”
R García-Fandiño, M Gulías, JL Mascareñas, DJ Cárdenas
Dalton Transactions 2012, 41 (31), 9468-9481
“Transmembrane ion transport by self-assembling α, γ-peptide nanotubes”
R García-Fandiño, M Amorín, L Castedo, JR Granja
Chemical Science 2012, 3 (11), 3280-3285

2011

“Structural analysis of an equilibrium folding intermediate in the apoflavodoxin native ensemble by small-angle X-ray scattering”
S Ayuso-Tejedor, R García-Fandiño, M Orozco, J Sancho, P Bernadó
Journal of molecular biology 2011, 406 (4), 604-619

2010

“Mechanical thrombectomy with the solitaire™ AB device in large artery occlusions of the anterior circulation: a pilot study: PO10003”
C Castaño, L Dorado, C Guerrero, M Millan, M Gomis, M Castellanos, R García, A Davalos
International Journal of Stroke 2010, 5
“Interaction and dimerization energies in methyl-blocked α, γ-peptide nanotube segments”
R Garcia-Fandino, L Castedo, JR Granja, SA Vazquez
The Journal of Physical Chemistry 2010, B 114 (15), 4973-4983

2009

“Theoretical characterization of the dynamical behavior and transport properties of α, γ-peptide nanotubes in solution”
R Garcia-Fandino, JR Granja, M Orozco
Journal of the American Chemical Society 2009, 131 (43), 15678-15686
“α, γ-Cyclic peptide ensembles with a hydroxylated cavity”
C Reiriz, M Amorín, R García-Fandiño, L Castedo, JR Granja
Organic & biomolecular chemistry 2009, 7 (21), 4358-4361

2008

“Palladium‐Catalysed [3+ 2] Cycloaddition of Alk‐5‐ynylidenecyclopropanes to Alkynes: A Mechanistic DFT Study”
R García‐Fandiño, M Gulias, L Castedo, JR Granja, JL Mascareñas, D J Cárdenas
Chemistry–A European Journal 2007, 14 (1), 272-281

2007

“Dienyne Ring‐Closing Metathesis Approach for the Construction of Taxosteroids”
MJ Aldegunde, R García‐Fandiño, L Castedo, JR Granja
Chemistry–A European Journal 2007, 13 (18), 5135-5150
“Feasibility of associative mechanism in enyne metathesis catalyzed by grubbs complexes”
R García-Fandiño, L Castedo, JR Granja, DJ Cárdenas
Dalton Transactions, 2007, 2925-2934

2006

“Palladium-catalyzed [3+ 2] intramolecular cycloaddition of alk-5-enylidenecyclopropanes”
M Gulías, R García, A Delgado, L Castedo, JL Mascareñas
Journal of the American Chemical Society 128 (2), 384-385
“Reacciones de formación de sistemas policíclicos: I. Síntesis de taxoesteroides mediante metátesis de dieninos. II. Estudios teóricos de reacciones de ciclación de metátesis y …”
R García Fandiño

2005

“RCM for the Construction of Novel Steroid-like Polycyclic Systems. 1. Studies on the Synthesis of a PreD3-D3 Transition State Analogue”
R García-Fandiño, MJ Aldegunde, EM Codesido, L Castedo, JR Granja
The Journal of organic chemistry 2005, 70 (21), 8281-8290
“Oxygen and hydrogen isotopic signatures of large atmospheric ice conglomerations”
J Martinez-Frias, A Delgado, M Millán, E Reyes, F Rull, D Travis, R García, …
Journal of atmospheric chemistry 2005, 52 (2), 185-202

2004

“Tandem RCM of dienynes for the construction of taxol-type carbocyclic systems”
R Garcia-Fandiño, EM Codesido, E Sobarzo-Sánchez, L Castedo, JR Granja
Organic letters 2004, 6 (2), 193-196

2003

“Computational simulations of cyclodextrins: are you ready?”
R García-Fandiño, A Piñeiro, MJ Pérez, A Pan, M Paz, A Carballosa, Pablo F Garrido, Martín Calvelo
“How to distinguish the quality of computational molecular dynamics simulations, are they reliable?”
R García-Fandiño, NA Volkov, M Calvelo, R Rosende, Á Piñeiro
“Influence of the Length in Biomimetic Ion Channels Based on Derivatized α, γ-Self Assembled Peptide Nanotubes. A Molecular Dynamics study.”
R García-Fandiño, NA Volkov, M Calvelo, R Rosende, Á Piñeiro