A novel computational methodology for large-scale screening of MOFs is applied to gas storage with the use of machine learning technologies. This approach is a promising trade-off between the accuracy of ab initio methods and the speed of classical approaches, strategically combined with chemical intuition. The results demonstrate that the chemical properties of MOFs are indeed predictable (stochastically, not deterministically) using machine learning methods and automated analysis protocols, with the accuracy of predictions increasing with sample size. Our initial results indicate that this methodology is promising to apply not only to gas storage in MOFs but in many other material science projects.npj Computational Materials (2017) 3:40 ; doi:10.1038/s41524-017-0045-8 INTRODUCTION Metal-organic frameworks (MOFs) or porous coordination polymers are a rapidly growing family of hybrid inorganic-organic nanoporous materials, which belong to the category of coordination polymers.1-3 These relatively new materials consist of a threedimensional periodic network, constructed from molecular building blocks, such as metal clusters and organic linkers (Fig. 1). The possible combinations of these numerous building blocks under different topologies result is an almost unlimited number of potential MOFs! Since their discovery 4 MOFs have attracted significant scientific attention due to their extraordinary properties. As "skeleton" materials, they pose very large pores and outstanding apparent surface area. If we were able to unwrap the surface of only one gram of these "very empty" materials, we could cover the area of a football court! These unique characteristics of the MOFs made them excellent candidates for catalysis and gas storage applications.MOFs have shown exceptional performance in gas storage and separation. Both useful and harmful gases can be absorbed in their pores in very large amounts. The storage of hydrogen,

The allosteric regulation of protein function proves important in many life-sustaining processes. In plant photosynthesis, LHCII, the major antenna complex of Photosystem II, employs a delicate switch between light harvesting and photoprotective modes. The switch is triggered by an enlarged pH gradient (ΔpH) across the thylakoid membranes. Using molecular simulations and quantum calculations, we show that ΔpH can tune the light-harvesting potential of the antenna via allosteric regulation of the excitonic coupling in chlorophyll-carotenoid pairs. To this end, we propose how the LHCII excited state lifetime is coupled to the environmental conditions. In line with experimental findings, our theoretical model provides crucial evidence towards the elucidation of the photoprotective switch of higher plants at an all-atom resolution.

Transitions between protein states are triggered by external stimuli. This knowledge leads to the control of protein function. Herein, we report a large scale (90μs) study on the conformational space...

A new metal-organic framework (MOF) has been designed based on a carboxy functionalized corrole ligand acting as a building block. The H 2 storage properties of this MOF was examined by applying a multi-scale theoretical technique which combines ab initio calculations and grand canonical Monte Carlo simulations. Ab initio calculations showed that Li doping increases the interaction energy between the hydrogen molecules and the newly proposed Lidoped corrole linker, compared to the undoped one. The value of the interaction energy was found to be 3.58 kcal•mol −1 for the first hydrogen molecule. Li-doped corrole linker can host up to 10 hydrogen molecules in both the convex and the concave side. GCMC atomistic simulations verified that the proposed Li-doped material shows higher adsorption capacities than the nondoped one and this enhancement is more pronounced at low pressures. The newly proposed corrole-MOF can also find applications in the area of gas adsorption and catalysis.

By means of multiscale theoretical techniques, we examined the ability of Mg 2+ to enhance H 2 storage in metal-organic frameworks. Ab initio calculations showed that Mg 2+ increases more than five times the interaction energy between the hydrogen molecules and the new proposed organic linker of the IRMOF-10, reaching the value of 4.73 kcal/mol. The substituted group of the linker may host up to five hydrogen molecules with an average interaction energy of 3.1 kcal/mol per H 2 molecule. GCMC atomistic simulations verified that the proposed material can be qualified among the highest adsorbing materials for volumetric storage of H 2 , especially under ambient conditions. This functionalization strategy can be applied in many different framework structures to enhance their gas storage abilities.