Hygroscopy of Single‐Stranded DNA Nano‐Brushes: Atomic Workings of its Hydration‐Induced Deformation

Ortega, Marı́a Gabriela; Vilhena, J. G.; Pérez, Rúben

doi:10.1002/admi.202201272

Cited by 3 publications

(1 citation statement)

References 74 publications

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“…11 We highlight that the strain applied on the transistor in experiments is a bending strain ( ε max = 3%), 11 while the one proposed in our protocol is a uniaxial shear or orthogonal strain. We justify this choice noting that (i) MD simulations applying a bending strain require much bigger deformations to observe significant effects 79 and (ii) possibly a flexible support for the material is required to apply a bending deformation, making simulations more complicated, 79 as a three-point strategy 80 leads to no difference with respect to simulations in absence of any perturbation (results not shown).…”

Section: Effect Of Mechanical Strainmentioning

confidence: 99%

Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals

Padula,

Barneschi,

Peluso

et al. 2023

J. Mater. Chem. C

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Section: Effect Of Mechanical Strainmentioning

confidence: 99%

Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals

Padula,

Barneschi,

Peluso

et al. 2023

J. Mater. Chem. C

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Quantum Mechanical Derived (VdW‐DFT) Transferable Lennard–Jones and Morse Potentials to Model Cysteine and Alkanethiol Adsorption on Au(111)

Ventura‐Macias,

Martinez,

Pérez

et al. 2024

Adv Materials Inter

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The cysteine and alkanethiol adsorption on Au(111) surfaces is investigated using density functional theory (DFT) and classic molecular dynamics (MD). Understanding the S–Au interaction across different scales poses major challenges. DFT provides atomic‐level precision but it hardly provides insight on nanosecond scale dynamics of this interface. Alternatively, MD, although it enables modeling larger systems for longer periods, its accuracy heavily relies on the parameterization of the force fields (FF). To address this, an MD potential is fitted using DFT calculations, bridging the gap in accuracy and efficiency. At the DFT level, it is found that PBE with DFT‐D3 reproduces complex approaches at a fraction of the computational cost. Separating PBE and DFT‐D3 contributions reveals consistent PBE energy across molecules (chemisorption), while dispersion varies (physisorption). Thus, the interaction energy of cysteine and two short‐chain alkanethiols is calculated to parameterize both Morse and Lennard–Jones (LJ) potentials. The parameterization improves the potential energy in the preferred adsorption sites: the threefold hcp and fcc with respect to the previous proposals in the literature. Furthermore, the transferability is here demonstrated. At last, these results show that LJ potentials outperform more complex Morse potentials. The procedure is general, and the codes and supporting inputs are publicly available, allowing swift generation of potential energy surfaces (PES) at the DFT level, and fitted LJ or Morse potentials to any molecular interface.

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Ultra‐Tough Graphene Oxide/DNA 2D Hydrogel with Intrinsic Sensing and Actuation Functions

Chen,

Lee,

Tan

et al. 2024

Macromol. Rapid Commun.

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Hydrogel devices with mechanical toughness and tunable functionalities are highly desirable for practical long‐term applications such as sensing and actuation elements for soft robotics. However, existing hydrogels have poor mechanical properties, slow rates of response, and low functionality. In this work, two‐dimensional hydrogel actuators are proposed and formed on the self‐assembly of graphene oxide (GO) and deoxynucleic acid (DNA). The self‐assembly process is driven by the GO‐induced transition of double stranded DNA (dsDNA) into single stranded DNA (ssDNA). Thus, the hydrogel's structural unit consists of two layers of GO covered by ssDNA and a layer of dsDNA in between. Such heterogeneous architectures stabilized by multiple hydrogen bondings have Young's modulus of up to 10 GPa and rapid swelling rates of 4.0 × 10−3 to 1.1 × 10−2 s−1, which surpasses most types of conventional hydrogels. It is demonstrated that the GO/DNA hydrogel actuators leverage the unique properties of these two materials, making them excellent candidates for various applications requiring sensing and actuation functions, such as artificial skin, wearable electronics, bioelectronics, and drug delivery systems.

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Hygroscopy of Single‐Stranded DNA Nano‐Brushes: Atomic Workings of its Hydration‐Induced Deformation

Cited by 3 publications

References 74 publications

Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals

Towards a fast machine-learning-assisted prediction of the mechanoelectric response in organic crystals

Quantum Mechanical Derived (VdW‐DFT) Transferable Lennard–Jones and Morse Potentials to Model Cysteine and Alkanethiol Adsorption on Au(111)

Ultra‐Tough Graphene Oxide/DNA 2D Hydrogel with Intrinsic Sensing and Actuation Functions

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