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  1. Advances in distributed computing with modern drug discovery

    Article • Expert Opinion on Drug Discovery, December 2018, Taylor & Francis

    Dr Daniele D'Agostino, PhD José Pedro Cerón-Carrasco, baldomero imbernon

  2. Using Theory To Reinterpret the Kinetics of Monofunctional Platinum Anticancer Drugs: Stacking Matters

    Article • Journal of the American Chemical Society, September 2018, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  3. Structure–Property Correlation behind the High Mobility of Carbazolocarbazole

    Article • The Journal of Physical Chemistry C, May 2018, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  4. Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling

    Article • Food Chemistry, April 2018, Elsevier

    PhD José Pedro Cerón-Carrasco

  5. Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

    Article • The Journal of Physical Chemistry B, February 2018, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  6. A new fluorescence turn-on chemosensor for nanomolar detection of Al3+ constructed from a pyridine–pyrazole system

    Article • New Journal of Chemistry, January 2018, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  7. Hydrogen-bonded azaphenacene: a strategy for the organization of π-conjugated materials

    Article • Journal of Materials Chemistry C, January 2018, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  8. S-adenosyl- l -methionine analogs as enhanced methyl donors: Towards novel epigenetic regulators

    Article • Chemical Physics Letters, December 2017, Elsevier

    PhD José Pedro Cerón-Carrasco

  9. Cover Feature: Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues (ChemPhotoChem 11/2017)

    Article • ChemPhotoChem, October 2017, Wiley

    PhD José Pedro Cerón-Carrasco

  10. Sedative and muscle relaxant activities of diterpenoids from Phlomidoschema parviflorum

    Article • Revista Brasileira de Farmacognosia, September 2017, Elsevier

    PhD José Pedro Cerón-Carrasco, Professor Mohamed Fawzy Ramadan Hassanien, Professor HAROON N KHAN

  11. Structure-based discovery of clinically approved drugs as Zika virus NS2B-NS3 protease inhibitors that potently inhibit Zika virus infection in vitro and in vivo

    Article • Antiviral Research, September 2017, Elsevier

    PhD José Pedro Cerón-Carrasco

  12. Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues

    Article • ChemPhotoChem, August 2017, Wiley

    PhD José Pedro Cerón-Carrasco

  13. Implementation of an Efficient Blind Docking Technique on HPC Architectures for the Discovery of Allosteric Inhibitors

    Article • August 2017, Institute of Electrical & Electronics Engineers (IEEE)

    PhD José Pedro Cerón-Carrasco

  14. DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA

    Article • Journal of Chemical Theory and Computation, July 2017, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  15. Photooxidation of DNA as a key step in the cytotoxicity of photochromic diarylethenes

    Article • Dyes and Pigments, July 2017, Elsevier

    PhD José Pedro Cerón-Carrasco

  16. Acetylcholinesterase inhibitory assessment of isolated constituents from Salsola grandis Freitag, Vural & Adıgüzel and molecular modeling studies on N -acetyltryptophan

    Article • Phytochemistry Letters, June 2017, Elsevier

    PhD José Pedro Cerón-Carrasco

  17. Hydrogen Bond-Directed Cruciform and Stacked Packing of a Pyrrole-Based Azaphenacene

    Article • Crystal Growth & Design, May 2017, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  18. In vitro modulatory effects of functionalized pyrimidines and piperidine derivatives on Aryl hydrocarbon receptor (AhR) and glucocorticoid receptor (GR) activities

    Article • Bioorganic Chemistry, April 2017, Elsevier

    PhD José Pedro Cerón-Carrasco

  19. Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model

    Article • Biomedicine & Pharmacotherapy, April 2017, Elsevier

    PhD José Pedro Cerón-Carrasco, Professor HAROON N KHAN

  20. Exposing the G-quadruplex to electric fields: the role played by telomeres in the propagation of DNA errors

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  21. Selective in vitro and in silico butyrylcholinesterase inhibitory activity of diterpenes and rosmarinic acid isolated from Perovskia atriplicifolia Benth. and Salvia glutinosa L.

    Article • Phytochemistry, January 2017, Elsevier

    PhD José Pedro Cerón-Carrasco

  22. Stereoselective Encapsulation for a Triarylmethylium o,o-Dimer by Natural γ-Cyclodextrin: Origin of Chiral Recognition for the Axially Chiral Dicationic Guest

    Article • Heterocycles, January 2017, Japan Institute of Heterocyclic Chemistry

    PhD José Pedro Cerón-Carrasco

  23. Synthesis and characterization of carbazolo[2,1-a]carbazole in thin film and single crystal field-effect transistors

    Article • Journal of Materials Chemistry C, January 2017, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  24. Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding

    Article • Computational and Theoretical Chemistry, February 2016, Elsevier

    PhD José Pedro Cerón-Carrasco

  25. Molecular recognition of thiaclopride by Aplysia californica AChBP: new insights from a computational investigation

    Article • Journal of Computer-Aided Molecular Design, November 2015, Springer Science + Business Media

    PhD José Pedro Cerón-Carrasco

  26. Photoactivatable platinum(II) compounds: in search of novel anticancer drugs

    Article • Theoretical Chemistry Accounts, November 2015, Springer Science + Business Media

    PhD José Pedro Cerón-Carrasco

  27. Mutagenic effects induced by the attack of NO2 radical to the guanine-cytosine base pair

    Article • Frontiers in Chemistry, March 2015, Frontiers

    PhD José Pedro Cerón-Carrasco

  28. DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  29. Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery

    Article • Journal of Molecular Modeling, August 2014, Springer Science + Business Media

    PhD José Pedro Cerón-Carrasco

  30. Assessing the Importance of Proton Transfer Reactions in DNA

    Article • Accounts of Chemical Research, May 2014, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  31. Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

    Article • The Journal of Physical Chemistry B, April 2014, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  32. Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

    Article • Chemical Physics Letters, April 2014, Elsevier

    PhD José Pedro Cerón-Carrasco

  33. Solvent polarity scales: determination of newET(30) values for 84 organic solvents

    Article • Journal of Physical Organic Chemistry, February 2014, Wiley

    PhD José Pedro Cerón-Carrasco

  34. How DNA is damaged by external electric fields: selective mutation vs. random degradation

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  35. Impact of DNA Environment on the Intrastrand Cross-Link Lesions: Hydrogen Atom Release as the Last Step of Formation of G[8-5m]T

    Article • The Journal of Physical Chemistry B, December 2013, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  36. Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures

    Article • Dyes and Pigments, December 2013, Elsevier

    PhD José Pedro Cerón-Carrasco

  37. New Insights on the Molecular Recognition of Imidacloprid with Aplysia californica AChBP: A Computational Study

    Article • The Journal of Physical Chemistry B, April 2013, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  38. Pretreatment of the cockroach cercal afferent/giant interneuron synapses with nicotinoids and neonicotinoids differently affects acetylcholine and nicotine-induced ganglionic depolarizations

    Article • Invertebrate Neuroscience, March 2013, Springer Science + Business Media

    PhD José Pedro Cerón-Carrasco

  39. Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  40. Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Adolfo Bastida, PhD José Pedro Cerón-Carrasco

  41. Electric field induced DNA damage: an open door for selective mutations

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  42. Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin

    Article • Chemical Physics Letters, January 2013, Elsevier

    PhD José Pedro Cerón-Carrasco

  43. Antioxidant Properties of β-Carotene Isomers and Their Role in Photosystems: Insights from Ab Initio Simulations

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  44. Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations

    Article • Dyes and Pigments, March 2012, Elsevier

    PhD José Pedro Cerón-Carrasco

  45. Cisplatin cytotoxicity: a theoretical study of induced mutations

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  46. Interplay between hydroxyl radical attack and H-bond stability in guanine–cytosine

    Article • RSC Advances, January 2012, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  47. New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides

    Article • Bioorganic & Medicinal Chemistry, December 2011, Elsevier

    PhD José Pedro Cerón-Carrasco

  48. Atomistic Molecular Dynamics Simulations of the Interactions of Oleic and 2-Hydroxyoleic Acids with Phosphatidylcholine Bilayers

    Article • The Journal of Physical Chemistry B, October 2011, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  49. Combined effect of stacking and solvation on the spontaneous mutation in DNA

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    PhD José Pedro Cerón-Carrasco

  50. Theoretical study of the low-lying excited states of -carotene isomers by a multireference configuration interaction method

    Article • Chemical Physics, July 2010, Elsevier

    PhD José Pedro Cerón-Carrasco

  51. A Theoretical Study of the Reaction of β-Carotene with the Nitrogen Dioxide Radical in Solution

    Article • The Journal of Physical Chemistry B, April 2010, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  52. Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

    Article • Chemical Physics Letters, December 2009, Elsevier

    PhD José Pedro Cerón-Carrasco

  53. Density Functional Theory Study of the Stability and Vibrational Spectra of the β-Carotene Isomers

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco

  54. Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

    Article • The Journal of Physical Chemistry A, July 2009, American Chemical Society (ACS)

    PhD José Pedro Cerón-Carrasco