Protein packing within crystal lattices plays a critical role in determining molecular flexibility; therefore, the observed conformation and flexibility of protein side chains can vary depending on the crystal space group. Protein crystal dehydration...
Conformational analysis of Si-mono- and Si,Si-disubstituted silacyclohexanes as well as their analogues with a heteroatom(s) in the ring is reviewed with the focus on the recent results. Experimental measurements in the gas phase (gas electron diffra...
Diphtheria toxin, an exotoxin secreted by Corynebacterium that causes disease in humans by inhibiting protein synthesis, enters the cell via receptor-mediated endocytosis. The subsequent endosomal acidification triggers a series of conformational cha...
By DFT method with B3LYP, PBE, CAM-B3LYP, and B97D functionals, it was found that the molecule 4-(4-tritylphenoxy)phthalonitrile (TPPN) has four conformers. The geometric structure, vibrational frequencies, electronic characteristics, and thermodynam...
Venetoclax is an orally bioavailable, B-cell lymphoma-2 selective inhibitor used for the treatment of chronic lymphocytic leukemia, small lymphocytic lymphoma, and acute myeloid leukemia. Venetoclax’s crystal structure was until now determined only w...
Vitamin D Receptor (VDR) belongs to the nuclear receptor (NR) superfamily. Whereas the structure of the ligand binding domain (LBD) of VDR has been determined in great detail, the role of its amino acid residues in stabilizing the structure and ligan...
The main purpose of this paper is to introduce and investigate the notion of Jacobi–Jordan conformal algebras. They are a generalization of Jacobi–Jordan algebras which correspond to the case in which the formal parameter
Motivated by known results in locally conformal symplectic geometry, we study different classes of G
The reaction of the phosphonated hydrazone (2-hydrazineylidenepropyl) diphenylphosphine oxide 1 with p-fluorophenyl-isothiocyanate yields as a major product the thiosemicarbazone Ph2P(=O)CH2{C=N-NH(C=S)-N(H)C6H4F}CH3 (2-(1-(diphenylphosphoryl)propan-...
We consider the Laplacian flow of locally conformal calibrated
The pectic polysaccharides extracted from flaxseed (Linum usitatissiumum L.) mucilage and kernel were characterized as rhamnogalacturonan-I (RG-I). In this study, the conformational characteristics of RG-I fractions from flaxseed mucilage and kernel...
An important issue when designing conformal lattice structures is the geometric modeling and prediction of mechanical properties. This paper presents suitable methods for obtaining optimized conformal lattice structures and validating them without th...
To enhance the load-bearing mechanical properties and broadband electromagnetic characteristics of the conformal antenna, a broadband microstrip antenna array with a conformal load-bearing structure is proposed in this paper, which consists of three...
Thin-walled conformal cooling structures are essential for the thermal management of complex curved electronic and aerospace devices. The traditional topology optimization of conformal cooling structures requires cumbersome post-processing reconstruc...
Proteins often exist in multiple conformational states, influenced by the binding of ligands or substrates. The study of these states, particularly the apo (unbound) and holo (ligand-bound) forms, is crucial for understanding protein function, dynami...
Microbial cutinases are promising biocatalysts for polymer recycling. Here, we investigated the structural basis of catalytic activation in a thermophilic cutinase from Chaetomium thermophilum (CtCut). Differential scanning calorimetry revealed a thr...
Whenever a protein fails to fold into its native structure, a profound detrimental effect is likely to occur, and a disease is often developed. Protein conformational disorders arise when proteins adopt abnormal conformations due to a pathological ge...
In injection molding, cooling channels are usually manufactured with a straight shape, and thus have low cooling efficiency for a curved mold. Recently, additive manufacturing (AM) was used to fabricate conformal cooling channels that could maintain...
Biosensors draw inspiration from natural chemosensing based on molecular switches between different bond-induced conformational states. Proteins and nucleic acids can be adapted into switch-based biosensors with a wide plethora of different configura...
Ground Penetrating Radar (GPR) is a shallow geophysical method for detecting and locating subsurface targets. The GPR image echo characteristics of complex underground structures can be obtained by carrying out GPR forward modeling research. The trad...
Both experimental and computational methods are available to gather information about a protein’s conformational space and interpret changes in protein structure. However, experimentally observing and computationally modeling large proteins rem...
Six meta-substituted isophthalamide diesters (DxE) and pyridinedicarboxamides (PxE) are reported with spectroscopic and crystal structure analyses (D = meta-C6H4; P = meta-pyridine; xE = 2-/3-/4-ethyl ester substitution). Comparisons are made between...
The aim of this study was to investigate the effects of ultrasound with different frequency modes on the chemical structure, chain conformation, and immune activity of lentinan from Lentinus edodes; the structure–activity relationship of lentin...
Two polymorphic forms of a conformationally flexible molecule, 5-[(Diphenylphosphoryl)methyl]-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, were obtained by crystallization and characterized by X-ray diffraction analysis and differential...
The d-GlcNAc moiety in sialyl Lewisx (sLex, 1) acts predominantly as a linker to position the d-Gal and the l-Fuc moieties in the bioactive spatial orientation. The hypothesis has been made that the NHAc group of GlcNAc pushes the fucose underneath t...
The preparation of new, enantiomerically pure, α-amino acids from easily available starting materials is an ongoing challenge in synthetic organic chemistry. Here, we describe the syntheses and crystal structures of three chiral oxazolidinone d...
Despite the success of AlphaFold2 approaches in predicting single protein structures, these methods showed intrinsic limitations in predicting multiple functional conformations of allosteric proteins and have been challenged to accurately capture the...
The hydrazones 3a–c, were synthesized from the reaction of indole-3-carbaldehyde and nicotinic acid hydrazide, isonicotinic acid hydrazide, and benzoic acid hydrazide, respectively. Their structures were confirmed using FTIR, 1HNMR, and 13CNMR...
Mercury intrusion porosimetry (MIP) is commonly used to characterize coal pore structures, but conformance effect and compression effect can overestimate pore volume. This study uses MIP data from coal with varying metamorphic degrees in China to com...
The increasing convergence of enterprise architecture and IT governance frameworks, such as TOGAF 9.2, COBIT 5, and NIST CSF 1.1, with LegalTech regulations including GDPR 2016/679, eIDAS 910/2014, and NIS2 2022/2555, has created a growing need for r...
Structural, conformational, and spectroscopic investigations of methyl-eugenol were made theoretically at the B3LYP-6-311++G**level. Experimental IR, Raman, and UV-vis spectra were investigated and analyzed in light of the computed quantities. Confor...
We used high-resolution rotational spectroscopy coupled to a laser ablation source to study the conformational panorama of perillartine, a solid synthetic sweetener. Four conformers were identified under the isolation conditions of the supersonic exp...
A high end-fire gain, low-profile surface wave antenna with capacitive feed structure is presented in this paper. The proposed dielectric-metal surface wave antenna is composed of a dielectric slab that is mounted on a metal carrier and a low-profile...
RNAs are central to all gene expression through the control of protein synthesis. Four major nucleosides, adenosine, guanosine, cytidine and uridine, compose RNAs and provide sequence variation, but are limited in contributions to structural variatio...
Pumpkin seed flour is a promising raw material for use in the technology of various bakery products. It has a high biological value and valuable amino acid profile. During the technological process of making bread, there are conformational changes in...
Carnitine palmitoyltransferase 1A (CPT1A) catalyzes a rate-limiting step in fatty acid β-oxidation and is a target for studies of metabolic disease and cancer. However, the structural dynamics of CPT1A remain poorly understood due to the lack of...
The novel coronavirus disease 2019 (COVID-19) pandemic has disrupted modern societies and their economies. The resurgence in COVID-19 cases as part of the second wave is observed across Europe and the Americas. The scientific response has enabled a c...
Automatic Drum Transcription (ADT) remains challenging due to overlapping spectral content among drum instruments, dense transient activity, and the increased difficulty associated with fine-grained full-kit transcription. This study investigates whe...
Xinjiang Brown cattle is an elite dual-purpose breed (raised for dairy and beef) developed in China. To elucidate its genomic architecture, we conducted whole-genome resequencing of 169 Xinjiang Brown cattle, followed by structural variation (SV) det...
The purpose of this study was to better understand the chemical characteristics and chain conformation of okra polysaccharides extracted by ultrasonic-assisted extraction. A pectic-polysaccharide, named OPP-D, was obtained, which was mainly composed...
The reaction of 2,2-dimethylpropane-1,3-diamine (dmpn) with an excess of concentrated aqueous hydrochloric acid yielded colorless crystals of 2,2-dimethylpropane-1,3-diaminium dichloride, dmpnH2Cl2 (1), in addition to small amounts of a monohydrate,...
In meat processing, changes in the myofibrillar protein (MP) structure can affect the quality of meat products. High hydrostatic pressure (HHP) has been widely utilized to change the conformational structure (secondary, tertiary and quaternary struct...
Inducible lysine decarboxylases (LDCs) are essential in various cellular processes of microorganisms and plants, especially under acid stress, which induces the expression of genes encoding LDCs. In this study, a novel Serratia marcesenes LDC (SmcadA...
O-Methyldehydroserine, ΔSer(Me), is a non-standard α,β-dehydroamino acid, which occurs naturally in Cyrmenins with potential pharmaceutical application. The C-terminal part and the side chain of the ΔSer(Me) residue constitute...
Clostridium botulinum neurotoxin A (BoNT/A) targets the soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) complex, by cleaving synaptosomal-associated protein of 25 kDa size (SNAP-25). Cleavage of SNAP-25 results in flacci...
Conformational changes of d-glucose/d-galactose-binding protein (GGBP) were studied under molecular crowding conditions modeled by concentrated solutions of polyethylene glycols (PEG-12000, PEG-4000, and PEG-600), Ficoll-70, and Dextran-70, addition...
Human immunodeficiency virus (HIV) continues to be a threat to public health. An emerging technique with promise in the context of fighting HIV type 1 (HIV-1) focuses on targeting ribosomal frameshifting. A crucial –1 programmed ribosomal frame...
Rifamycins are an extremely important class of antibacterial agents whose action results from the inhibition of DNA-dependent RNA synthesis. A special arrangement of unsubstituted hydroxy groups at C21 and C23, with oxygen atoms at C1 and C8 is essen...
Cancers attributable to human papillomavirus (HPV) place a huge burden on the health of both men and women. The current commercial vaccines are genotype specific and provide little therapeutic benefit to patients with existing HPV infections. Identif...
Cytochrome P450 monooxygenases (CYP, EC 1.14.14.1) belong to a large family of enzymes that catalyze the hydroxylation of various substrates. Here, we present the crystal structure of CYP105P2 isolated from Streptomyces peucetius ATCC27952 at a 2.1 Å...
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