Prioritizing virtual screening with interpretable interaction fingerprints
Machine learning-based drug discovery success depends on molecular representation. Yet
traditional molecular fingerprints omit both the protein and pointers back to structural …
traditional molecular fingerprints omit both the protein and pointers back to structural …
Atomic-resolution structure of SARS-CoV-2 nucleocapsid protein N-terminal domain
S Sarkar, B Runge, RW Russell… - Journal of the …, 2022 - ACS Publications
The nucleocapsid (N) protein is one of the four structural proteins of the SARS-CoV-2 virus
and plays a crucial role in viral genome organization and, hence, replication and …
and plays a crucial role in viral genome organization and, hence, replication and …
[HTML][HTML] Functional control of a 0.5 MDa TET aminopeptidase by a flexible loop revealed by MAS NMR
Large oligomeric enzymes control a myriad of cellular processes, from protein synthesis and
degradation to metabolism. The 0.5 MDa large TET2 aminopeptidase, a prototypical …
degradation to metabolism. The 0.5 MDa large TET2 aminopeptidase, a prototypical …
Rheological and structural properties of acid-induced milk gels as a function of β-casein phenotype
This study aimed to investigate if differences in β-casein polymorphic structure would affect
the acid-induced (glucono-δ-lactone) gelation behaviour of corresponding skim milks. Gels …
the acid-induced (glucono-δ-lactone) gelation behaviour of corresponding skim milks. Gels …
Importance of nuclear quantum effects for molecular cocrystals with short hydrogen bonds
JR Štoček, O Socha, I Císařová… - Journal of the …, 2022 - ACS Publications
Many efforts have been recently devoted to the design and investigation of multicomponent
pharmaceutical solids, such as salts and cocrystals. The experimental distinction between …
pharmaceutical solids, such as salts and cocrystals. The experimental distinction between …
Minimalist de novo design of an artificial enzyme
We employed a reductionist approach in designing the first heterochiral tripeptide that forms
a robust heterogeneous short peptide catalyst similar to the “histidine brace” active site of …
a robust heterogeneous short peptide catalyst similar to the “histidine brace” active site of …
Magnetism in a 2D Hybrid Ruddlesden–Popper Perovskite through Charge Redistribution Driven by an Organic Functional Spacer
Two-dimensional Ruddlesden–Popper (RP) perovskites are emerging materials offering
great synthetic versatility and remarkable features due to the tunability of their crystal …
great synthetic versatility and remarkable features due to the tunability of their crystal …
Targeting individual tautomers in equilibrium by resonant inelastic X-ray scattering
V Vaz da Cruz, R Büchner, M Fondell… - The Journal of …, 2022 - ACS Publications
Tautomerism is one of the most important forms of isomerism, owing to the facile
interconversion between species and the large differences in chemical properties …
interconversion between species and the large differences in chemical properties …
Microfluidic-driven ultrafast self-assembly of a dipeptide into stimuli-responsive 0D, 1D, and 2D nanostructures and as hydrolase mimic
Numerous peptides have been utilized to explore the efficacy of their self-assembly to
produce nanostructures to mimic the self-organization capability of biomolecules in nature …
produce nanostructures to mimic the self-organization capability of biomolecules in nature …
Enhancing heterologous expression of a key enzyme for the biosynthesis of 2′‐fucosyllactose
W Liu, S Tang, J Peng, L Pan, J Wang… - Journal of the …, 2022 - Wiley Online Library
Abstract BACKGROUND 2′‐Fucosyllactose (2′‐FL) is the most abundant human milk
oligosaccharide (HMO) in human milk and has important physiological functions. The market …
oligosaccharide (HMO) in human milk and has important physiological functions. The market …