A stochastic model for magnetic dynamics in single-molecule magnets

López‐Ruiz, Ricardo; Almeida, P. T. de; Vaz, Maria G. F.; Novak, Miguel A.; Béron, Fanny; Pirota, K. R.

doi:10.1016/j.jmmm.2015.11.070

Cited by 2 publications

(1 citation statement)

References 43 publications

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“…The final production simulation course lasted 350 ns. Langevin dynamics [ 27 , 28 ] were performed at a constant temperature of 298 K and pressure of 1.0. SHAKE algorithm [ 29 ] was applied to maintain the length of all hydrogen-containing bonds and to allow of 2.0 fs (femto second) timestep.…”

Section: Methodsmentioning

confidence: 99%

MEFA (multiepitope fusion antigen) - Novel Technology for Structural Vaccinology, Proof from Computational and Empirical Immunogenicity Characterization of an Enterotoxigenic Escherichia coli (ETEC) Adhesin MEFA

Duan¹,

Lee²,

Nandre³

et al. 2017

J Vaccines Vaccin

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Vaccine development often encounters the challenge of virulence heterogeneity. Enterotoxigenic Escherichia coli (ETEC) bacteria producing immunologically heterogeneous virulence factors are a leading cause of children’s diarrhea and travelers’ diarrhea. Currently, we do not have licensed vaccines against ETEC bacteria. While conventional methods continue to make progress but encounter challenge, new computational and structure-based approaches are explored to accelerate ETEC vaccine development. In this study, we applied a structural vaccinology concept to construct a structure-based multiepitope fusion antigen (MEFA) to carry representing epitopes of the seven most important ETEC adhesins [CFA/I, CFA/II (CS1–CS3), CFA/IV (CS4–CS6)], simulated antigenic structure of the CFA/I/II/IV MEFA with computational atomistic modeling and simulation, characterized immunogenicity in mouse immunization, and examined the potential of structure-informed vaccine design for ETEC vaccine development. A tag-less recombinant MEFA protein (CFA/I/II/IV MEFA) was effectively expressed and extracted. Molecular dynamics simulations indicated that this MEFA immunogen maintained a stable secondary structure and presented epitopes on the protein surface. Empirical data showed that mice immunized with the tagless CFA/I/II/IV MEFA developed strong antigen-specific antibody responses, and mouse serum antibodies significantly inhibited in vitro adherence of bacteria expressing these seven adhesins. These results revealed congruence of antigen immunogenicity between computational simulation and empirical mouse immunization and indicated this tag-less CFA/I/II/IV MEFA potentially an antigen for a broadly protective ETEC vaccine, suggesting a potential application of MEFA-based structural vaccinology for vaccine design against ETEC and likely other pathogens.

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Section: Methodsmentioning

confidence: 99%