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Molecular dynamics simulations provide atomistic insight into hydrogen exchange mass spectrometry experiments
(American Chemical Society, 2013-01)
It is now clear that proteins are flexible entities that in solution switch between conformations to achieve their function. Hydrogen/Deuterium Exchange Mass Spectrometry (HX/MS) is an invaluable tool to understand dynamic ...
Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
(Taylor & Francis, 2001-04)
The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles ...
The behavior of single-molecule junctions predicted by atomistic simulations
(Elsevier Science Inc, 2009-05)
Molecular dynamic simulations in combination with energy minimizations are used in order to understand the basis of the novel experiments reported recently by Haiss et al. (W. Haiss, C. Wang, I. Grace, A.S. Batsanov, D.J. ...
Fully atomistic real-time simulations of transient absorption spectroscopy
(American Chemical Society, 2018-08)
We have implemented an electron-nuclear real-time propagation scheme for the calculation of transient absorption spectra. When this technique is applied to the study of ultrafast dynamics of Soret-excited zinc(II) ...
Atomistic simulation of the tension/compression response of textured nanocrystalline HCP Zr
(Elsevier Science, 2017-04-28)
Molecular dynamics virtual tension/compression tests were performed to study the deformation mechanisms in nanocrystalline (15–38 nm grain size) 50 grains HCP Zr columnar samples with random [1 −1 0 0] prismatic and [0 0 0 1] ...
Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
(American Physical Society, 2014-11)
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular dynamics simulations show a direct transition from the ...
Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
(American Physical Society, 2020-07)
Large-scale nonequilibrium molecular dynamics (MD) simulations of shock waves in nanocrystalline iron show evidence of plasticity before the polymorphic transformation takes place. The atomistic structure in the shock ...
Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
(Royal Society of Chemistry, 2017-09)
The structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper ...
Electrochemical area of graphene-supported metal nanoparticles from an atomistic approach
(Springer, 2020-04)
In electrochemical catalysis, parameters such as current, resistance, or capacitance must be referred to the electrochemically exposed area, otherwise they lack physical sense. For this reason it is necessary to know this ...
Trypsinogen activation as observed in accelerated molecular dynamics simulations
(Wiley, 2014-08)
Serine proteases are involved in many fundamental physiological processes, and control of their activity mainly results from the fact that they are synthetized in an inactive form that becomes active upon cleavage. Three ...