Biblio

Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled cryptic epitope, Orellana, Laura, Thorne Amy H., Lema Rafael, Gustavsson Johan, Parisian Alison D., Hospital Adam, Cordeiro Tiago N., Bernadó Pau, Scott Andrew M., Brun-Heath Isabelle, et al. , Proceedings of the National Academy of Sciences, 04/2019, (2019)

Parmbsc1: a refined force field for DNA simulations., Ivani, Ivan, Dans Pablo D., Noy Agnes, Pérez Alberto, Faustino Ignacio, Hospital Adam, Walther Jurgen, Andrio Pau, Goni Ramon, Balaceanu Alexandra, et al. , Nat Methods, 2016 Jan, Volume 13, p.55-8, (2016)

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling"., Klamt, Andreas, Mennucci Benedetta, Tomasi Jacopo, Barone Vincenzo, Curutchet Carles, Orozco Modesto, and F Luque Javier , Acc Chem Res, 2009 Apr 21, Volume 42, p.489-92; discussion 493-7, (2009)

pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs, Serrano-Chacón, Israel, Mir Bartomeu, Cupellini Lorenzo, Colizzi Francesco, Orozco Modesto, Escaja Núria, and González Carlos , Journal of the American Chemical Society, 02/2023, Volume 145, Issue 6, p.3696 - 3705, (2023)

pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs, Serrano-Chacón, Israel, Mir Bartomeu, Cupellini Lorenzo, Colizzi Francesco, Orozco Modesto, Escaja Núria, and González Carlos , Journal of the American Chemical Society, 02/2023, Volume 145, Issue 6, p.3696 - 3705, (2023)

Plasticity in oligomerization, operator architecture, and DNA binding in the mode of action of a bacterial B12-based photoreceptor, Fernández-Zapata, Jesús, Pérez-Castaño Ricardo, Aranda Juan, Colizzi Francesco, Polanco María Carmen, Orozco Modesto, Padmanabhan S., and Elías-Arnanz Montserrat , Journal of Biological Chemistry, 11/2018, Volume 293, Issue 46, p.17888 - 17905, (2018)

Polarization effects in molecular interactions, F Luque, Javier, Dehez François, Chipot Christophe, and Orozco Modesto , WIREs Comput Mol Sci, 2011, Volume 1, p.844 - 854, (2011)

Predicting the limit of intramolecular H-Bonding with classical molecular dynamics, Colizzi, Francesco, Hospital Adam, Zivanovic Sanja, and Orozco Modesto , Angewandte Chemie International Edition, 01/2019, (2019)

Prediction and validation of protein intermediate states from structurally rich ensembles and coarse-grained simulations, Orellana, Laura, Yoluk Ozge, Carrillo Oliver, Orozco Modesto, and Lindahl Erik , Nat Commun, 2016/08/31, Volume 7, (2016)

Principles for designing proteins with cavities formed by curved β sheets, Marcos, Enrique, Basanta Benjamin, Chidyausiku Tamuka M., Tang Yuefeng, Oberdorfer Gustav, Liu Gaohua, Swapna G V. T., Guan Rongjin, Silva Daniel-Adriano, Dou Jiayi, et al. , Science (New York, N.Y.), 01/2017, Volume 355, Issue 6321, p.201 - 206, (2017)

Probing allosteric regulations with coevolution-driven molecular simulations, Colizzi, Francesco, and Orozco Modesto , Science advances, 10/2021, Volume 7, Issue 37, p.eabj0786 - eabj0786, (2021)

Protein Flexibility and Synergy of HMG Domains Underlie U-Turn Bending of DNA by TFAM in Solution, Rubio-Cosials, Anna, Battistini Federica, Gansen Alexander, Cuppari Anna, Bernadó Pau, Orozco Modesto, Langowski Jörg, Tóth Katalin, and Solà Maria , Biophysical Journal, 05/2018, Volume 114, p.2386 - 2396, (2018)

Proton Dynamics in Protein Mass Spectrometry, Li, Jinyu, Lyu Wenping, Rossetti Giulia, Konijnenberg Albert, Natalello Antonino, Ippoliti Emiliano, Orozco Modesto, Sobott Frank, Grandori Rita, and Carloni Paolo , The Journal of Physical Chemistry Letters, 03/2017, Volume 8, Issue 6, p.1105 - 1112, (2017)

Proton Transfers to DNA in Native Electrospray Ionization Mass Spectrometry: A Quantum Mechanics/Molecular Mechanics Study, Paulikat, Mirko, Aranda Juan, Ippoliti Emiliano, Orozco Modesto, and Carloni Paolo , The Journal of Physical Chemistry Letters, 12/2022, Volume 13, Issue 51, p.12004 - 12010, (2022)

PupasView: a visual tool for selecting suitable SNPs, with putative pathological effect in genes, for genotyping purposes., Conde, Lucía, Vaquerizas Juan M., Ferrer-Costa Carles, de la Cruz Xavier, Orozco Modesto, and Dopazo Joaquin , Nucleic Acids Res, 2005 Jul 1, Volume 33, p.W501-5, (2005)

Quantification of Pathway Cross-talk Reveals Novel Synergistic Drug Combinations for Breast Cancer, Jaeger, Samira, Igea Ana, Arroyo Rodrigo, Alcalde Victor, Canovas Begoña, Orozco Modesto, Nebreda Angel R., and Aloy Patrick , Cancer Research, 01/2017, Volume 77, Issue 2, p.459, (2017)

Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers., Pérez, Alberto, Marchán Ivan, Svozil Daniel, Sponer Jiri, Cheatham Thomas E., Laughton Charles A., and Orozco Modesto , Biophys J, 2007 Jun 1, Volume 92, p.3817-29, (2007)

Risk variants for psoriasis vulgaris in a large case-control collection and association with clinical subphenotypes., Julià, Antonio, Tortosa Raül, Hernanz José Manuel, Cañete Juan D., Fonseca Eduardo, Ferrándiz Carlos, Unamuno Pablo, Puig Lluís, Fernández-Sueiro José Luís, Sanmartí Raimon, et al. , Hum Mol Genet, 2012 Oct 15, Volume 21, p.4549-57, (2012)

SAR and 3D-QSAR studies on thiadiazolidinone derivatives: exploration of structural requirements for glycogen synthase kinase 3 inhibitors., Martínez, Ana, Alonso Mercedes, Castro Ana, Dorronsoro Isabel, Gelpí Josep-Lluis, F Luque Javier, Pérez Concepción, and Moreno Francisco J. , J Med Chem, 2005 Nov 17, Volume 48, p.7103-12, (2005)

Screening of inhibitors of porcine dipeptidyl peptidase IV activity in aqueous extracts from marine organisms, Pascual, Isel, Lopéz Alí, Gómez Hansel, Chappé Mae, Saroyán Angélika, Gonzalez Yamile, Cisneros Miguel, Charli Jean Louis, and Chávez María de los Ang , Enzyme Microb. Technol., Volume 40, Number {3, SI}, {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, p.414-419, (2007)

Screening of inhibitors of porcine dipeptidyl peptidase IV activity in aqueous extracts from marine organisms, Pascual, Isel, Lopéz Alí, Gómez Hansel, Chappé Mae, Saroyán Angélika, Gonzalez Yamile, Cisneros Miguel, Charli Jean Louis, and Chávez María de los Ang , Enzyme Microb. Technol., Volume 40, Number {3, SI}, {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, p.414-419, (2007)

Screening of inhibitors of porcine dipeptidyl peptidase IV activity in aqueous extracts from marine organisms, Pascual, Isel, Lopéz Alí, Gómez Hansel, Chappé Mae, Saroyán Angélika, Gonzalez Yamile, Cisneros Miguel, Charli Jean Louis, and Chávez María de los Ang , Enzyme Microb. Technol., Volume 40, Number {3, SI}, {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, p.414-419, (2007)

Screening of inhibitors of porcine dipeptidyl peptidase IV activity in aqueous extracts from marine organisms, Pascual, Isel, Lopéz Alí, Gómez Hansel, Chappé Mae, Saroyán Angélika, Gonzalez Yamile, Cisneros Miguel, Charli Jean Louis, and Chávez María de los Ang , Enzyme Microb. Technol., Volume 40, Number {3, SI}, {360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA}, p.414-419, (2007)

SEABED: Small molEcule activity scanner weB servicE baseD., Fenollosa, Carlos, Otón Marcel, Andrio Pau, Cortés Jorge, Orozco Modesto, and J Goñi Ramon , Bioinformatics, 2015 Mar 1, Volume 31, p.773-5, (2015)

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?, da Rosa, Gabriela, Grille Leandro, Calzada Victoria, Ahmad Katya, Arcon Juan Pablo, Battistini Federica, Bayarri Genis, Bishop Thomas, Carloni Paolo, III Thomas Cheatham, et al. , Biophysical Reviews, 11/2021, (2021)

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?, da Rosa, Gabriela, Grille Leandro, Calzada Victoria, Ahmad Katya, Arcon Juan Pablo, Battistini Federica, Bayarri Genis, Bishop Thomas, Carloni Paolo, III Thomas Cheatham, et al. , Biophysical Reviews, 11/2021, (2021)

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?, da Rosa, Gabriela, Grille Leandro, Calzada Victoria, Ahmad Katya, Arcon Juan Pablo, Battistini Federica, Bayarri Genis, Bishop Thomas, Carloni Paolo, III Thomas Cheatham, et al. , Biophysical Reviews, 11/2021, (2021)

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?, da Rosa, Gabriela, Grille Leandro, Calzada Victoria, Ahmad Katya, Arcon Juan Pablo, Battistini Federica, Bayarri Genis, Bishop Thomas, Carloni Paolo, III Thomas Cheatham, et al. , Biophysical Reviews, 11/2021, (2021)

Seven-Membered Ring Nucleoside Analogues: Stereoselective Synthesis and Studies on Their Conformational Properties, Habibian, Maryam, Martínez-Montero Saúl, Portella Guillem, Chua Zhijie, D. Bohle Scott, Orozco Modesto, and Damha Masad J. , Organic Letters, 11/2015, Volume 17, Issue 21, p.5416 - 5419, (2015)

Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor, Escobedo, Albert, Topal Busra, Kunze Micha B. A., Aranda Juan, Chiesa Giulio, Mungianu Daniele, Bernardo-Seisdedos Ganeko, Eftekharzadeh Bahareh, Gairí Margarida, Pierattelli Roberta, et al. , Nature Communication, 05/2019, Volume 10, Issue 1, p.2034, (2019)

Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor, Escobedo, Albert, Topal Busra, Kunze Micha B. A., Aranda Juan, Chiesa Giulio, Mungianu Daniele, Bernardo-Seisdedos Ganeko, Eftekharzadeh Bahareh, Gairí Margarida, Pierattelli Roberta, et al. , Nature Communication, 05/2019, Volume 10, Issue 1, p.2034, (2019)

Single Stranded Loops of Quadruplex DNA As Key Benchmark for Testing Nucleic Acids Force Fields, Fadrná, Eva, Špačková Nad’a, Sarzyñska Joanna, Koča Jaroslav, Orozco Modesto, Cheatham Thomas E., Kulinski Tadeusz, and Šponer Jiří , Journal of Chemical Theory and Computation, 2009/09/08, Volume 5, Issue 9, p.2514 - 2530, (2009)

Splice variants of mitofusin 2 shape the endoplasmic reticulum and tether it to mitochondria, Naón, Déborah, Hernández-Alvarez María Isabel, Shinjo Satoko, Wieczor Milosz, Ivanova Saška, de Brito Olga Martins, Quintana Albert, Hidalgo Juan, Palacín Manuel, Aparicio Pilar, et al. , Science, 07/2023, Volume 380, Issue 6651, p.eadh9351, (2023)

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations, Dans, Pablo Daniel, Crespo Alejandro, Estrin Darío A., and E Coitiño Laura , Journal of Chemical Theory and Computation, Volume 4, Number 5, p.740–750, (2008)

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations, Dans, Pablo Daniel, Crespo Alejandro, Estrin Darío A., and E Coitiño Laura , Journal of Chemical Theory and Computation, Volume 4, Number 5, p.740–750, (2008)

Structural basis of a histidine-DNA nicking/joining mechanism for gene transfer and promiscuous spread of antibiotic resistance, Pluta, Radoslaw, D. Boer Roeland, Lorenzo-Díaz Fabián, Russi Silvia, Gómez Hansel, Fernández-López Cris, Pérez-Luque Rosa, Orozco Modesto, Espinosa Manuel, and Coll Miquel , Proc. Natl. Acad. Sci, USA, 08/2017, Volume 114, Issue 32, p.E6526 - E6535, (2017)

Structural properties of g,t-parallel duplexes., Aviñó, Anna, Cubero Elena, Gargallo Raimundo, González Carlos, Orozco Modesto, and Eritja Ramon , J Nucleic Acids, 2010, Volume 2010, (2010)

The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation, Ginex, Tiziana, Marco-Marín Clara, Wieczór Miłosz, Mata Carlos P., Krieger James, Ruiz-Rodriguez Paula, López-Redondo Maria Luisa, Francés-Gómez Clara, Melero Roberto, Sánchez-Sorzano Carlos Óscar, et al. , PLOS Pathogens, 07/2022, Volume 18, Issue 7, p.e1010631 - , (2022)

The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation, Ginex, Tiziana, Marco-Marín Clara, Wieczór Miłosz, Mata Carlos P., Krieger James, Ruiz-Rodriguez Paula, López-Redondo Maria Luisa, Francés-Gómez Clara, Melero Roberto, Sánchez-Sorzano Carlos Óscar, et al. , PLOS Pathogens, 07/2022, Volume 18, Issue 7, p.e1010631 - , (2022)

The structural role of SARS-CoV-2 genetic background in the emergence and success of spike mutations: The case of the spike A222V mutation, Ginex, Tiziana, Marco-Marín Clara, Wieczór Miłosz, Mata Carlos P., Krieger James, Ruiz-Rodriguez Paula, López-Redondo Maria Luisa, Francés-Gómez Clara, Melero Roberto, Sánchez-Sorzano Carlos Óscar, et al. , PLOS Pathogens, 07/2022, Volume 18, Issue 7, p.e1010631 - , (2022)

Structure and Dynamics of Oligonucleotides in the Gas Phase, Arcella, Annalisa, Dreyer Jens, Ippoliti Emiliano, Ivani Ivan, Portella Guillem, Gabelica Valérie, Carloni Paolo, and Orozco Modesto , Angewandte Chemie International Edition, 01/2015, Volume 54, p.467–471, (2015)

Structure and properties of DNA in apolar solvents, Arcella, Annalisa, Portella Guillem, Collepardo-Guevara Rosana, Chakraborty Debayan, Wales David J., and Orozco Modesto , J Phys Chem B, 2014 Jul 24, Volume 118, p.8540-8, (2014)

Structure and properties of DNA in apolar solvents, Arcella, Annalisa, Portella Guillem, Collepardo-Guevara Rosana, Chakraborty Debayan, Wales David J., and Orozco Modesto , J Phys Chem B, 2014 Jul 24, Volume 118, p.8540-8, (2014)

Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds, Perez, Daniel I., Palomo Valle, Pérez Concepción, Gil Carmen, Dans Pablo Daniel, F Luque Javier, Conde Santiago, and Martínez Ana , Journal of medicinal chemistry, Volume 54, Number 12, p.4042–4056, (2011)

Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors., Castaño, Tania, Wang Huanchen, Campillo Nuria E., Ballester Sara, González-García Coral, Hernández Javier, Pérez Concepción, Cuenca Jimena, Pérez-Castillo Ana, Martínez Ana, et al. , ChemMedChem, 2009 May, Volume 4, p.866-76, (2009)

Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors., Castaño, Tania, Wang Huanchen, Campillo Nuria E., Ballester Sara, González-García Coral, Hernández Javier, Pérez Concepción, Cuenca Jimena, Pérez-Castillo Ana, Martínez Ana, et al. , ChemMedChem, 2009 May, Volume 4, p.866-76, (2009)

Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors., Castaño, Tania, Wang Huanchen, Campillo Nuria E., Ballester Sara, González-García Coral, Hernández Javier, Pérez Concepción, Cuenca Jimena, Pérez-Castillo Ana, Martínez Ana, et al. , ChemMedChem, 2009 May, Volume 4, p.866-76, (2009)

A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA., Lavery, Richard, Zakrzewska Krystyna, Beveridge David, Bishop Thomas C., Case David A., Cheatham Thomas, Dixit Surjit, Jayaram B, Lankaš Filip, Laughton Charles, et al. , Nucleic Acids Res, 2010 Jan, Volume 38, p.299-313, (2010)

A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA., Lavery, Richard, Zakrzewska Krystyna, Beveridge David, Bishop Thomas C., Case David A., Cheatham Thomas, Dixit Surjit, Jayaram B, Lankaš Filip, Laughton Charles, et al. , Nucleic Acids Res, 2010 Jan, Volume 38, p.299-313, (2010)

Target flexibility: an emerging consideration in drug discovery and design., Cozzini, Pietro, Kellogg Glen E., Spyrakis Francesca, Abraham Donald J., Costantino Gabriele, Emerson Andrew, Fanelli Francesca, Gohlke Holger, Kuhn Leslie A., Morris Garrett M., et al. , J Med Chem, 2008 Oct 23, Volume 51, p.6237-55, (2008)