Buscar
Mostrando ítems 1-10 de 1032
Molecular Dynamics simulations of track formation at different ensembles
(2013-01-01)
A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one ...
Study of the antimicrobial peptide indolicidin and a mutant in micelle medium by molecular dynamics simulation
(FUNPEC-EDITORA, 2008)
The antimicrobial peptide indolicidin (IND) and the mutant CP10A in hydrated micelles were studied using molecular dynamics simulations in order to observe whether the molecular dynamics and experimental data could be ...
Assembling a xylanase-lichenase chimera through all-atom molecular dynamics simulations
(2013-10-14)
Multifunctional enzyme engineering can improve enzyme cocktails for emerging biofuel technology. Molecular dynamics through structure-based models (SB) is an effective tool for assessing the tridimensional arrangement of ...
The effects of pinning on critical currents of superconducting films
(2013-06-01)
Using molecular dynamics simulations, we analyze the effects of artificial periodic arrays of pinning sites on the critical current of superconducting thin films as a function of vortex density. We analyze two types of ...
Study of the antimicrobial peptide indolicidin and mutants in eukaryotic modelled membrane by molecular dynamics simulations
(TAYLOR & FRANCIS LTD, 2011)
In this work the interaction of the antimicrobial peptide indolicidin (IND) and its mutants CP10A and CP11 with a eukaryotic membrane model was examined by molecular dynamics simulations. The aim was to analyse the behaviour ...
A novel set of ss-N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Matrix metalloproteinases (MMPs) constitute a family of zinc-dependent proteases involved in the extracellular matrix degradation. MMP-2 and MMP9 are overexpressed in several human cancer types, including melanoma, thus ...
Solvation of excess electrons in supercritical ammonia
(Amer Inst PhysicsMelvilleEUA, 2003)
NMR structures and molecular dynamics simulation of hylin-a1 peptide analogs interacting with micelles
(2017-06-01)
Antimicrobial peptides are recognized candidates with pharmaceutical potential against epidemic emerging multi-drug resistant bacteria. In this study, we use nuclear magnetic resonance spectroscopy and molecular dynamics ...
Dielectric relaxation of supercritical water: Computer simulations
(Amer Inst PhysicsMelvilleEUA, 2000)