Featured
-
-
Article
| Open Access
Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA
The pH dependence of the activity of Escherichia colimain sodium-proton antiporter NhaA is still not fully understood. Here, the authors use continuous constant pH molecular dynamics simulations to identify NhaA proton carrier residues and elucidate its gating and ion transport processes.
- Yandong Huang
- , Wei Chen
- & Jana Shen
-
Article
| Open Access
Modelling the Tox21 10 K chemical profiles for in vivo toxicity prediction and mechanism characterization
Large-scale in vitro assays may reduce the number of toxicological tests carried out in animals. Here, Huang et al. report a large dataset containing results of in vitrotests of approximately 10,000 chemicals, and use these data to create models that can potentially predict toxicity in humans.
- Ruili Huang
- , Menghang Xia
- & Anton Simeonov
-
Article
| Open Access
Interlocked DNA nanostructures controlled by a reversible logic circuit
DNA is a particularly useful molecule with which to assemble mechanical nanodevices with controllable functions. Here, the authors present a three-membered DNA catenane as a controllable and reversible logic circuit.
- Tao Li
- , Finn Lohmann
- & Michael Famulok
-
Article |
Computational design of self-assembling register-specific collagen heterotrimers
The computational prediction of complex protein architectures has been used to design globular proteins, but the folding of collagen triple helices is difficult to predict. Here, a sequence-based scoring function for triple helix is developed and used to select sequences likely to self-assemble with high stability.
- Jorge A. Fallas
- & Jeffrey D. Hartgerink
Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene