J.A. Sansón

USE OF ARTIFICIAL INTELLIGENCE BY SCIENCE UNIVERSITY STUDENTS

María Isabel Rodríguez‐Cáceres, E. Viñuelas‐Zahínos, Antonio Serrano, J. C. Corchado et autres

UNIVERSITY STUDENTS’ INTRODUCTION TO SCIENCE COMMUNICATION

María Isabel Rodríguez‐Cáceres, Maria Luz Sanchez, J. C. Corchado, Antonio Serrano et autres

A procedure to understanding the C-G to A-T transversion. SMD simulations from guanine oxidation pathways assisted by one H2O2 molecule in the C-G basis pair

Santiago Tolosa, J.A. Sansón

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Mechanisms of the T-A to C-G transition studied by SMD simulations: Deamination vs tautomerisation

Santiago Tolosa, J.A. Sansón

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Theoretical Study of Adenine to Guanine Transition Assisted by Water and Formic Acid Using Steered Molecular Dynamic Simulations

Santiago Tolosa, J.A. Sansón

The free energy profiles of the adenine to guanine conversion in the gas and aqueous phases were obtained by applying steered molecular dynamic (SMD) simulations. Three processes were considered to explain the mechanism assisted by water and formic acid molecules. The first …

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Structural and thermodynamic studies of cytosine to thymine conversion in gas and solution phases using steered molecular dynamic simulations

Santiago Tolosa, J.A. Sansón

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Theoretical study of mechanisms for double proton transfer in adenine–uracil base pair via steered molecular dynamic simulations

Santiago Tolosa, J.A. Sansón

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Theoretical study of mechanisms for the hydrolytic deamination of cytosine via steered molecular dynamic simulations

Santiago Tolosa, J.A. Sansón

s. This process turns out exergonic and faster when carried out in gas phase simulation or electronic calculation with a continuous medium, due to the disappearance of explicit water molecules that can compete with the assistant molecule.

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Mechanisms for guanine–cytosine tautomeric equilibrium in solution via steered molecular dynamic simulations

Santiago Tolosa, J.A. Sansón

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Theoretical thermodynamic study of the adenine-thymine tautomeric equilibrium: Electronic structure calculations and steered molecular dynamic simulations

Santiago Tolosa, J.A. Sansón

Free energy of the tautomeric equilibrium A-T ⇆ A*-T* between the canonical and noncanonical DNA base equilibrium in aqueous solution was theoretically determined by applying electronic structure methods (at the M06-2X-PCM/6-311++G(d,p) level) and steered molecular dynamic simulations. Concerted and stepwise mechanisms were …

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Steered molecular dynamic simulations of the tautomeric equilibria in solution of DNA bases

Santiago Tolosa, Juan Pablo Mojica-Sánchez, J.A. Sansón

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Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations

Santiago Tolosa, J.A. Sansón, Nelaine Mora‐Diez

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