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List of works by José Pedro Cerón-Carrasco

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

A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data

scientific article published on 30 November 2018

A theoretical study of the reaction of beta-carotene with the nitrogen dioxide radical in solution.

scientific article published in April 2010

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

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

scientific article published on 29 January 2018

Antioxidant properties of β-carotene isomers and their role in photosystems: insights from Ab initio simulations.

scientific article published on 19 March 2012

Assessing the Importance of Proton Transfer Reactions in DNA

scientific article published on 21 May 2014

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

article

BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

scientific article published on 23 May 2019

Cisplatin cytotoxicity: a theoretical study of induced mutations

article published in 2012

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

article

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

scientific article published in May 2013

Corrigendum to "Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling" [Food Chem. 245 (2018) 324-336]

scientific article published on 14 February 2018

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

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.

scientific article published on 22 June 2017

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

scientific article

Density functional theory study of the stability and vibrational spectra of the beta-carotene isomers.

scientific article published in September 2009

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

scientific article published on 17 April 2014

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

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

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

scientific article published on April 7, 2013

Enhanced Zn2+ ion-sensing behavior of a benzothiazole derivative on encapsulation by β-cyclodextrin

article by Rajathi Queen Paulpandi et al published 2016 in RSC Advances

Evaluation of butyrylcholinesterase inhibitory activity by chlorogenic acids and coffee extracts assed in ITC and docking simulation models

scientific article published on 21 April 2018

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

scientific article published on 20 October 2017

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

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

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

scientific article published on 20 March 2017

First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IXα

article by José Pedro Cerón-Carrasco et al published February 2016 in Computational and Theoretical Chemistry

HYDROWEB, an Online Tool for the Calculation of Hydrodynamic Properties of Macromolecules

scholarly article by Horacio Pérez-Sánchez et al published 2016 in Lecture Notes in Computer Science

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

article

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

Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

scholarly article by José Pedro Cerón-Carrasco et al published March 2012 in Theoretical Chemistry Accounts

Impact of DNA environment on the intrastrand cross-link lesions: hydrogen atom release as the last step of formation of G[8-5m]T.

scientific article published on 17 December 2013

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

scientific article published on 21 February 2017

Influence of Mg2+ on the Guanine–Cytosine Tautomeric Equilibrium: Simulations of the Induced Intermolecular Proton Transfer

scientific article published on August 24, 2011

Intermolecular proton transfer in microhydrated guanine-cytosine base pairs: a new mechanism for spontaneous mutation in DNA.

scientific article published in October 2009

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

article

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

article published in 2013

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

scientific article published on 23 August 2014

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

scientific article published on 20 November 2015

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

scientific article

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

scientific article published on 20 October 2011

New insights on the molecular recognition of imidacloprid with Aplysia californica AChBP: a computational study

scientific article published on 9 April 2013

Norditerpenoids with Selective Anti-Cholinesterase Activity from the Roots of Perovskia atriplicifolia Benth

scientific article published on 23 June 2020

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

article

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

article by José Pedro Cerón-Carrasco published July 2017 in Dyes and Pigments

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

article published in 2017

Sedative and muscle relaxant activities of diterpenoids from Phlomidoschema parviflorum

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

scientific article published on 16 January 2017

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

scientific article published on 3 November 2016

Size and Flexibility Define the Inhibition of the H3N2 Influenza Endonuclease Enzyme by Calix[n]arenes

scientific article published on 03 June 2019

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

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

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

scientific article published on 13 July 2017

Structure–Property Correlation behind the High Mobility of Carbazolocarbazole

article

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

article

Systematic investigation and molecular modelling of complexation between several groups of flavonoids and HP-β-cyclodextrins

Theoretical Prediction of Dual-Potency Anti-Tumor Agents: Combination of Oxoplatin with Other FDA-Approved Oncology Drugs

scientific article published on 03 July 2020

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

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

article published in 2010

Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair.

scientific article published on October 2010

Tuning the Optical Properties of Novel Antitumoral Drugs Based on Cyclometalated Iridium(III) Complexes

scientific article published on 01 October 2019

Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues

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

article published in 2018

Visual detection of fluoride ion based on ICT mechanism

scientific article published on 30 January 2019