02550nas a2200253 4500008004100000022001400041245013600055210006900191260000900260300001400269490000700283520166300290653002601953653001701979653002001996653002302016653001802039100002102057700001802078700002602096700002002122700002402142856013002166 2023 eng d a0739-110200aEvolutionary conservation of protein dynamics: insights from all-atom molecular dynamics simulations of `peptidase' domain of Spt160 aEvolutionary conservation of protein dynamics insights from alla cMAR  a1445-14570 v413 a

Protein function is encoded in its sequence, manifested in its three-dimensional structure, and facilitated by its dynamics. Studies have suggested that protein structures with higher sequence similarity could have more similar patterns of dynamics. However, such studies of protein dynamics within and across protein families typically rely on coarse-grained models, or approximate metrics like crystallographic B-factors. This study uses mu s scale molecular dynamics (MD) simulations to explore the conservation of dynamics among homologs of similar to 50 kDa N-terminal module of Spt16 (Spt16N). Spt16N from Saccharomyces cerevisiae (Sc-Spt16N) and three of its homologs with 30-40% sequence identities were available in the PDB. To make our data-set more comprehensive, the crystal structure of an additional homolog (62% sequence identity with Sc-Spt16N) was solved at 1.7 angstrom resolution. Cumulative MD simulations of 6 mu s were carried out on these Spt16N structures and on two additional protein structures with varying degrees of similarity to it. The simulations revealed that correlation in patterns of backbone fluctuations vary linearly with sequence identity. This trend could not be inferred using crystallographic B-factors. Further, normal mode analysis suggested a similar pattern of inter-domain (inter-lobe) motions not only among Spt16N homologs, but also in the M24 peptidase structure. On the other hand, MD simulation results highlighted conserved motions that were found unique for Spt16N protein, this along with electrostatics trends shed light on functional aspects of Spt16N. Communicated by Ramaswamy H. Sarma.

10aBackbone fluctuations10aFACT complex10ahistone binding10ainterdomain motion10aM24 peptidase1 aGaur, Neeraj, K.1 aGhosh, Biplab1 aGoyal, Venuka, Durani1 aKulkarni, Kiran1 aMakde, Ravindra, D. uhttp://library.ncl.res.in/content/evolutionary-conservation-protein-dynamics-insights-all-atom-molecular-dynamics-simulations18997nas a2200205 45000080041000002450148000412100071001892600008002605201819000268100002318458700001518481700002118496700002918517700001818546700002418564700001818588700001918606700003018625856013618655 2024 eng d00aMultifunctional NiO/Ti3+–TiO2 for concurrent water reduction and glycerol oxidation to value added products by sunlight driven photocatalysis0 aMultifunctional NiOTi3–TiO2 for concurrent water reduction and g cSEP3 a

The present work describes the synthesis of bifunctional-mesoporous-self-doped Ti3+ containing NiO/TiO2 photocatalysts for concurrent utilization of e and h+ to produce H2 and value-added products (VAPs), respectively, from aqueous glycerol. UV-vis diffuse reflectance results and band gap analysis revealed an improved light absorption due to integration of Ni2+ with Ti3+/TiO2. Various electrochemical, PL and TRPL spectral analyses demonstrate p–n heterojunction formation between NiO and Ti3+–TiO2, which enhances charge separation and helps in achieving improved activity. HRTEM analysis of NiO/Ti3+–TiO2 nanocomposites revealed that NiO is highly dispersed on TiO2 with interfacial heterojunctions between them. XPS results demonstrate the partial reduction of Ti4+ to Ti3+ and Ni–Ti synergetic interaction in NiO/TiO2 to form NiO/Ti3+–TiO2 nanocomposites. EXAFS studies show that the Ni–O bond distance is similar to that of NiTiO3 suggesting electronic integration of components of the photocatalyst by forming a Ni2+–O–Ti3+/Ti4+ lattice network. Ni2+/Ti3+–TiO2 nanocomposites as a bifunctional photocatalyst exhibited significantly enhanced activity in H2 production and conversion of glycerol to VAPs, namely, glycolaldehyde, 1,3-dihydroxyacetone, and formic acid; formation of these products highlights not only oxidation, but also C–C cleavage of glycerol. The NiO/Ti3+–TiO2 photocatalysts fabricated in thin film form displayed higher photocatalytic efficiency than their powder counterpart. Among NiO/Ti3+–TiO2 nanocomposites NiT-3 exhibits the highest H2 yield at 15.62 mmol h−1 g−1, which is 38 times higher than that of bare TiO2. The enhanced photocatalytic activity is ascribed to the high charge carrier density, the synergistic interaction between Ni2+ and Ti3+–TiO2, formation of a p–n heterojunction at the interface between NiO and Ti3+–TiO2 and effective utilization of charge carriers for redox reactions.

1 aRajendran, Sivaraj1 aSaju, Simi1 aMani, Sunesh, S.1 aAsoka, Anantha, Krishnan1 aSaha, Arindam1 aArun, Pushkaran, S.1 aGhosh, Biplab1 aMathew, Thomas1 aGopinath, Chinnakonda, S. uhttp://library.ncl.res.in/content/multifunctional-nioti3%E2%80%93tio2-concurrent-water-reduction-and-glycerol-oxidation-value-added02890nas a2200313 4500008004100000022001400041245016200055210006900217260000800286300001400294490000700308520176200315653003302077653002402110653001402134653002502148653001302173653004502186653003402231100003002265700001802295700002002313700002502333700002002358700001802378700002602396700002402422856013002446 2025 eng d a1944-824400aHydrogel electrolyte-mediated in situ Zn-anode modification and the Ru-RuO2/NGr-coated cathode for high-performance solid-state rechargeable Zn-air batteries0 aHydrogel electrolytemediated in situ Znanode modification and th cJAN a3188-32040 v173 a

This work aims to deal with the challenges associated with designing complementary bifunctional electrocatalysts and a separator/membrane that enables rechargeable zinc-air batteries (RZABs) with nearly solid-state operability. This solid-state RZAB was accomplished by integrating a bifunctional electrocatalyst based on Ru-RuO2 interface nanoparticles supported on nitrogen-doped (N-doped) graphene (Ru-RuO2/NGr) and a dual-doped poly(acrylic acid) hydrogel (d-PAA) electrolyte soaked in KOH with sodium stannate additive. The catalyst shows enhanced activity and stability toward the two oxygen reactions, i.e., oxygen reduction and evolution reactions (ORR and OER), with a very low potential difference (Delta E) of 0.64 V. The computational insights bring out the electronic factors contributing to the enhanced catalytic activity of Ru-RuO2/NGr based on the charge density difference (CDD) between the interfaces. The disadvantages of the existing solid-state RZABs, such as their limited lifespan brought on by passivation, dendritic growth, corrosion, and shape change, have also been taken into account. The introduction of the stannate additive to the electrolyte induced an in situ Zn-anode modification, which subsequently improved the interfacial stability of the ZABs and, hence, the battery life cycles. The experimental observations reveal that, during the charging process, the Sn nanoparticles enable the homogeneous Zn deposition on the surface of the anode. Thus, the in situ Zn-anode surface modification assisted in achieving a high-rate cycle capability, viz., the homemade catalyst-based system exhibited continuous charge-discharge cycles for 20 h at a current density of 2.0 mA cm-2, with each cycle lasting for 5 min.

10aBifunctional Electrocatalyst10aCore-ShellStructure10aDFT study10aelectrolyte additive10aHydrogel10asolid-state rechargeable zinc-airbattery10aX-ray absorption spectroscopy1 aKharabe, Geeta, Pandurang1 aVerma, Tushar1 aBarik, Sidharth1 aUrkude, Rajashri, R.1 aAyasha, Nadeema1 aGhosh, Biplab1 aKrishnamurty, Sailaja1 aKurungot, Sreekumar uhttp://library.ncl.res.in/content/hydrogel-electrolyte-mediated-situ-zn-anode-modification-and-ru-ruo2ngr-coated-cathode-high