De Novo Designed Proteins - Perspective Materials for Nanotechnology

Grzyb, Joanna

doi:10.12693/aphyspola.122.279

Cited by 3 publications

(3 citation statements)

References 54 publications

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“…to other solids such as GaAs, InP and Si [27][28][29][30] . There are also observations of conformational changes in the peptides induced by adsorption 31 .…”

Section: Introductionmentioning

confidence: 99%

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Interactions of aqueous amino acids and proteins with the (110) surface of ZnS in molecular dynamics simulations

Nawrocki

Cieplak

2014

The Journal of Chemical Physics

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The growing usage of nanoparticles of zinc sulfide as quantum dots and biosensors calls for a theoretical assessment of interactions of ZnS with biomolecules. We employ the molecular-dynamics-based umbrella sampling method to determine potentials of mean force for 20 single amino acids near the ZnS (110) surface in aqueous solutions. We find that five amino acids do not bind at all and the binding energy of the remaining amino acids does not exceed 4.3 kJ/mol. Such energies are comparable to those found for ZnO (and to hydrogen bonds in proteins) but the nature of the specificity is different. Cysteine can bind with ZnS in a covalent way, e.g., by forming the disulfide bond with S in the solid. If this effect is included within a model incorporating the Morse potential, then the potential well becomes much deeper--the binding energy is close to 98 kJ/mol. We then consider tryptophan cage, a protein of 20 residues, and characterize its events of adsorption to ZnS. We demonstrate the relevance of interactions between the amino acids in the selection of optimal adsorbed conformations and recognize the key role of cysteine in generation of lasting adsorption. We show that ZnS is more hydrophobic than ZnO and that the density profile of water is quite different than that forming near ZnO--it has only a minor articulation into layers. Furthermore, the first layer of water is disordered and mobile.

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“…to other solids such as GaAs, InP and Si [27][28][29][30] . There are also observations of conformational changes in the peptides induced by adsorption 31 .…”

Section: Introductionmentioning

confidence: 99%

“…There are several experimental reports on peptides characterized by a high affinity also to other solids such as GaAs, InP and Si [27][28][29][30] . There are also observations of conformational changes in the peptides induced by adsorption 31 .…”

Section: Introductionmentioning

confidence: 99%

Interactions of aqueous amino acids and proteins with the (110) surface of ZnS in molecular dynamics simulations

Nawrocki

Cieplak

2014

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…158 The ultimate goal would be rational de novo design and synthesis of personalized functional nanomaterials with the desired structures and properties based on computation in the future. 365,366 Fig. 24…”

Section: Discussionmentioning

confidence: 99%