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2,141 papers
Lambda-ABF-OPES+ ($\text{LAO+}$), a multi-replica framework for absolute binding free energy (ABFE) calculations that accelerates both the alchemical transformation and the slow ``orthogonal''motions coupled to it, is introduced, making accurate ABFE calculations practical for drug discovery.
Abstract Cassia seeds contain bioactive anthraquinones, including rhein and its glycosides, but their efficient production is limited by the low activity and poor regioselectivity of natural enzymes. Here, we identified NtUGT75C1 from Nicotiana tomentosiformis as a glycosyltransferase producing rhein-8-O-β-d-glucoside...
Supporting data for a molecular dynamics study of how recessive progeroid LMNA Ig-fold substitutions disrupt the lamin A/C–BAF interface. The deposit contains the complete supplementary information of the manuscript (Figures S1–S4, Tables S1–S7), the six prepared coordinate files and the preparation scripts that regene...
Indoor microalgae production under artificial illumination is constrained by facility footprint and energy demand, making biomass output per area the central design objective. Single-layer thin-layer cascade (TLC) systems are geometrically limited to a surface-to-footprint ratio (SF) of at most 1.0 m2 m−2. This study p...
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Background Synthetic lethality (SL) occurs when an alteration in one gene renders cells vulnerable to inhibition of another, offering a strategy for targeted cancer therapy. PARP inhibitors represent the first clinically approved synthetic lethal therapy, and numerous additional candidates are now in clinical trials. U...
Background Pediatric asthma is a respiratory disease involving bronchial hyperresponsiveness to risk factors, influenced by genetic and environmental factors. Objective: This study investigated IL-38/IL-36R in pediatric asthma. Samples from 140 children aged 1–10 years, including 80 patients and 60 controls, were analy...
Using the 240 E8 root vectors mapped onto the φ‑coupled 132 Hz lattice, we define a universal triadic resonance index that simultaneously encodes optimal non‑Abelian braiding sequences for Ising anyons and the electrostatic free‑energy landscape of nascent polypeptides. This resonance index predicts the minimal braidin...
The double-membrane nature of mitochondria generates an intermembrane volume through which ions, reactive oxygen species, and metabolites must flux to reach the matrix or cytosol, but whether this volume is a genetically specified structure remains unknown. We identify SPRIZ (spatial regulator of the intermembrane zone...
Protein engineering is a rapidly developing field of biotechnology that involves the modification or redesign of proteins to obtain improved, altered, or novel properties. The ability to engineer proteins has significantly expanded their applications in industrial biotechnology, medicine, agriculture, food technology,...
Grasses in the Panicoideae, Aristidoideae, Chloridoideae, Micrairoideae, Arundinoideae, and Danthonioideae (PACMAD) clade independently colonized cold environments from warm-climate ancestors, but whether their molecular responses to freezing reflect shared evolutionary solutions or lineage-specific innovations remains...
Background Acrolein is a highly reactive aldehyde generated endogenously during lipid peroxidation and encountered through environmental and dietary exposures. Although acrolein has established electrophilic, genotoxic, and oxidative-stress effects, the extent to which acrolein-linked gene perturbation is represented i...
Koala retrovirus subtype A (KoRV-A) is a gammaretrovirus that occurs in both endogenous and horizontally transmissible forms in wild koala populations. KoRV infection is associated with neoplasia and increased susceptibility to opportunistic infections. Its ongoing incorporation into the koala germline provides a rare...
Proof of concept for watermarking AI-generated proteins while preserving biological function.
A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.
Scientists are using AlphaFold to strengthen a photosynthesis enzyme for resilient, heat-tolerant crops.
Explore how AlphaFold has accelerated science and fueled a global wave of biological discovery.
AlphaFold has revealed the structure of a key protein behind heart disease
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