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List of works by Jesús I Mendieta-Moreno

A Practical Quantum Mechanics Molecular Mechanics Method for the Dynamical Study of Reactions in Biomolecules

scientific article published on 15 July 2015

Adsorption orientations and immunological recognition of antibodies on graphene.

scientific article published on 28 June 2016

Correction

Effect of water-DNA interactions on elastic properties of DNA self-assembled monolayers.

scientific article

MEPSA: minimum energy pathway analysis for energy landscapes

scientific article published on 31 July 2015

Molecular dynamics analysis of conformational change of paramyxovirus F protein during the initial steps of membrane fusion

scientific article published on 28 February 2012

Molecular dynamics simulation of GTPase activity in polymers of the cell division protein FtsZ.

scientific article

Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism. ⬇️

scientific article published on 20 March 2015

Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer.

scientific article published on 21 October 2016

Simulation of catalytic water activation in mitochondrial F1-ATPase using a hybrid quantum mechanics/molecular mechanics approach: an alternative role for β-Glu 188.

scientific article

The Role of Gln61 in HRas GTP hydrolysis: a quantum mechanics/molecular mechanics study.

scientific article published on 3 January 2012

Two-step ATP-driven opening of cohesin head

scientific article

fireball/amber: An Efficient Local-Orbital DFT QM/MM Method for Biomolecular Systems.

scientific article

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