REST2 enhanced sampling has been adapted to electrostatic-embedding ML/MM simulations, enabling mini-protein folding and protein structure refinement at near-DFT accuracy without predefined reaction coordinates.
Despite the long-standing recognition that ultrahigh molecular weight (UHMW) polymers give rise to chain-length-derived emergent material properties, the synthesis of functional UHMW polymers remains synthetically challenging due to oxygen-mediated radical...
Early and accurate diagnosis is essential to timely clinical intervention. Compared with conventional imaging modalities such as magnetic resonance imaging and computed tomography, which remain subject to high cost, inadequate...
The combination of transition metals and Lewis-acidic metals have documented success in accessing new reactivity. Well-defined scaffolds that emulate key properties of Lewis acidic metals in catalysis, such as their...
Systematic synthesis of rhodium complexes having pincer-type period 4 metalloligands, ranging from V to Ni, is achieved by utilizing a 6,6-bis(phosphino)-2,2':6',2"-terpyridine scaffold. All structures are clarified by XRD analyses, highlighting...
