In this paper, we present the results of the application of an external static magnetic field with the Velocity Verlet algorithm within Molecular Dynamics simulations of the A2A adenosine receptor protein in solution. Molecular Dynamics simulations allow to understand at molecular level the interaction mechanisms between atoms under specific conditions. Here, for the first time, MD simulations of a receptor protein have been performed in presence of an external magnetic field in order to try to elucidate specific endpoints of interaction with the field.
Magnetic Molecular Dynamics Simulations of A2A Receptor in Solution / Della Valle, E., Marracino, P., Setti, S., Cadossi, R., Liberti, M., Apollonio, F.. - (2018). (2nd URSI Atlantic Radio Science Meeting, AT-RASC 2018 Gran Canaria; Spain ) [10.23919/URSI-AT-RASC.2018.8471374].
Magnetic Molecular Dynamics Simulations of A2A Receptor in Solution
Della Valle E.;Marracino P.;Liberti M.;Apollonio F.
2018
Abstract
In this paper, we present the results of the application of an external static magnetic field with the Velocity Verlet algorithm within Molecular Dynamics simulations of the A2A adenosine receptor protein in solution. Molecular Dynamics simulations allow to understand at molecular level the interaction mechanisms between atoms under specific conditions. Here, for the first time, MD simulations of a receptor protein have been performed in presence of an external magnetic field in order to try to elucidate specific endpoints of interaction with the field.| File | Dimensione | Formato | |
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Della Valle_Magnetic molecular dynamics simulations_2018.pdf
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