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Optimized free-energy evaluation using a single reversible-scaling simulation
(American Physical SocCollege PkEUA, 1999)
MD simulations and multivariate studies for modeling the antileishmanial activity of peptides
(Wiley-Blackwell, 2017-10-01)
Leishmaniasis, a protozoan-caused disease, requires alternative treatments with minimized side-effects and less prone to resistance development. Antimicrobial peptides represent a possible choice to be developed. We report ...
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
(ELSEVIER SCIENCE INC, 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA, 2013)
The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations
(BioMed CentralLondon, 2011-11)
Background:
The simulation of protein unfolding usually requires recording long molecular dynamics trajectories. The present work aims to figure out whether NMR restraints data can be used to probe protein conformations ...
Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations
(Elsevier, 2014)
The transition from elastic to plastic behaviour in single crystal copper nanowires under uniaxial tensile
stress at different concentrations of silver (0.0–0.5 at.% Ag) and at different temperatures (0.1, 100, and
300 ...
A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions
(Amer Inst PhysicsMelvilleEUA, 2010)
Nonequilibrium Free-energy Calculation Of Solids Using Lammps
(ELSEVIER SCIENCE BVAMSTERDAM, 2016)
Molecular dynamics and Monte Carlo simulations of the sputtering of a nanoporous solid
(Elsevier, 2013-06-01)
We calculate the sputtering induced on a nanoporous material by fast penetrating ions, such as those used for track formation and surface modification, in order to better understand and quantify the ejection and redeposition ...