Allostery is central to many cellular processes, by up-or down-regulating target function. However, what determines the allosteric type remains elusive and currently it is impossible to predict whether the allosteric compounds would activate or inhibit target function before experimental studies. We demonstrated that the allosteric type and allosteric pathways are governed by the forces imposed by ligand binding to target protein using the anisotropic network model and developed an allosteric type prediction method (AlloType). AlloType correctly predicted 13 of the 16 allosteric systems in the data set with experimentally determined protein and complex structures as well as verified allosteric types, which was also used to identify allosteric pathways. When applied to glutathione peroxidase 4, a protein with no complex structure information, AlloType could still be able to predict the allosteric type of the recently reported allosteric activators, demonstrating its potential application in designing specific allosteric drugs and uncovering allosteric mechanisms.

Host-guest interactions are widely employed in constructing responsive materials, although less is known to manipulate the chiral property of materials using such host-guest dynamics. With the supramolecular self-assembly based on β-cyclodextrin (β-CD) and alkyl amines (CH(CH)NH), we report that faster host-guest dynamics induces a dipole located above the cavity of β-CD, whereas slower dynamics create in-cavity dipole. These two scenarios correspond to negative and positive chiral signals, respectively. Considering that a larger fraction of amines facilitates faster exchange between the threaded and unthreaded amines, the chiral signal for the right-handed helical ribbons can be manipulated simply by alternatively increasing the fraction of amines and β-CD. Excitingly, enzyme responsive supramolecular chirality is obtained as a result of shifting the molar ratio by enzyme triggered hydrolysis of β-CD. We expect that this strategy may open up an area of rationally designed chiral supramolecular materials based on host-guest chemistry.

Layered metal thiophosphates with a general formula MPX3 (M is a group VIIB or VIII element and X is a chalcogen) have emerged as a novel member in a two-dimensional (2D) family with fascinating physical and chemical properties. Herein, the photoelectric performance of the few-layer MnPSe3 was studied for the first time. The multilayer MnPSe3 shows p-type conductivity and its field-effect transistor delivers an ultralow dark current of about 0.1 pA. The photoswitching ratio reaches ∼103 at a wavelength of 375 nm, superior to that of other thiophosphates. A responsivity and detectivity of 392.78 mA/W and 2.19 × 109 Jones, respectively, have been demonstrated under irradiation of 375 nm laser with a power intensity of 0.1 mW/cm2. In particular, the photocurrent can be remarkably increased up to 30 times by integrating a layer of Au nanoparticle array at the bottom of the MnPSe3 layer. The metal–semiconductor interfacial electric field and the strain-induced flexoelectric polarization field caused by the underlying nanorugged Au nanoparticles are proposed to contribute together to the significant current improvement.