In froth flotation, the features of froth images are important information to predict the concentrate grade. However, the froth structure is influenced by multiple factors, such as air flowrate, slurry level, ore properties, reagents, etc., which lea...
Protein Blocks (PBs) are a widely used structural alphabet describing local protein backbone conformation in terms of 16 possible conformational states, adopted by five consecutive amino acids. The representation of complex protein 3D structures as 1...
The novel coronavirus SARS-CoV-2 infects human cells using a mechanism that involves binding and structural rearrangement of its Spike protein. Understanding protein rearrangement and identifying specific amino acids where mutations affect protein re...
Proteolytic processing of amyloid precursor protein (APP) plays a critical role in the pathogenesis of Alzheimer’s disease (AD). Sequential cleavage of APP by β and γ secretases leads to the generation of Aβ40 (non-amyloidogenic...
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...
The impacts of local polymer chain conformations on the methine and carbonyl 13C-NMR chemical shifts for polyethylene acrylic acid p(E-AA) copolymers were predicted using ab initio methods. Using small molecular cluster models, the magnitude and sign...
Proteins are exposed to fluctuating environmental conditions in their cellular context and during their biotechnological production. Disordered regions are susceptible to these fluctuations and may experience solvent-dependent conformational switches...
Cryo-electron microscopy single-particle analysis (cryo-EM SPA) has advanced three-dimensional protein structure determination, yet resolving intrinsically disordered proteins and regions (IDPs/IDRs) remains challenging due to conformational heteroge...
The stability of print circuit board (PCB) conformal coating is critical to guarantee the long-term performance of electronic components on PCB boards. Coating exposure to thermal shock or temperature cycles may initiate cracks, a common failure mech...
Protein–ligand docking is a molecular modeling technique that is used to predict the conformation of a small molecular ligand at the binding pocket of a protein receptor. There are many protein–ligand docking tools, among which AutoDock V...
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...
This study proposes a hybrid model (Conformer-LSTM) based on Conformer and Long Short-Term Memory networks (LSTM) to overcome the limitations of existing techniques and enhance the accuracy and generalizability of wave height predictions. The model c...
Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods o...
Protein–protein docking is a cornerstone of computational structural biology, yet its reliability for large, multimeric assemblies remains uncertain. Standard workflows typically include geometry optimization or molecular dynamics equilibration...
The refinement of predicted 3D protein models is crucial in bringing them closer towards experimental accuracy for further computational studies. Refinement approaches can be divided into two main stages: The sampling and scoring stages. Sampling str...
Ferroportin (Fpn), a member of the major facilitator superfamily (MFS) of transporters, is the only known iron exporter found in mammals and plays a crucial role in regulating cellular and systemic iron levels. MFSs take on different conformational s...
Purpose: Brain metastases occur in up to 30% of patients with advanced cancer and remain a major clinical challenge. While WBRT was historically the standard treatment, it provided limited survival benefit and significant neurocognitive toxicity, lea...
Rotational microwave jet spectroscopy studies of the monoterpenol α-fenchol have so far failed to identify its second most stable torsional conformer, despite computational predictions that it is only very slightly higher in energy than the glo...
Fluctuations of protein three-dimensional structures and large-scale conformational transitions are crucial for the biological function of proteins and their complexes. Experimental studies of such phenomena remain very challenging and therefore mole...
The paper is dedicated to the numerical analysis of a single-step joint, enabling the prediction of stiffness and failure modes of both single- and double-step joints. An experimental analysis of the geometrically simplest version, the single-step jo...
The prevailing current view of protein folding is the thermodynamic hypothesis, under which the native folded conformation of a protein corresponds to the global minimum of Gibbs free energy G. We question this concept and show that the empirical evi...
Flood disasters often result in significant losses of life and property, making them among the most devastating natural hazards. Therefore, reliable and accurate water level forecasting is critically important. Rainfall-runoff modeling, which is a co...
Multimodality has been widely used for sentiment analysis tasks, especially for speech sentiment analysis. Compared with the emotion expression of most text languages, speech is more intuitive for human emotion, as speech contains more and richer emo...
Single-minded homologue 1 (SIM1) is a transcription factor with numerous different physiological and developmental functions. SIM1 is a member of the class I basic helix-loop-helix-PER-ARNT-SIM (bHLH–PAS) transcription factor family, that inclu...
Calmodulin (CaM) is a multifunctional calcium-binding protein, which regulates a variety of biochemical processes. CaM acts through its conformational changes and complex formation with its target enzymes. CaM consists of two globular domains (N-lobe...
The physical properties of polymers depend on a range of both structural and chemical parameters, and in particular, on molecular topology. Apparently simple changes such as joining chains at a point to form stars or simply joining the two ends to fo...
Intrinsically disordered proteins are involved in many biological processes such as signaling, regulation, and recognition. A common strategy to regulate their function is through phosphorylation, as it can induce changes in conformation, dynamics, a...
Lipid domains less than 200 nm in size may form a scaffold, enabling the concerted function of plasma membrane proteins. The size-regulating mechanism is under debate. We tested the hypotheses that large values of spontaneous monolayer curvature are...
The exploration of the energy landscape of a chemical system is essential for understanding and predicting its observable properties. In most cases, this is a challenging task due to the high complexity of such landscapes, which often consist of mult...
A novel prediction model for crack development of reinforced concrete (RC) piles with localized chloride corrosion in the marine environment is proposed. A discrete method is used to solve the corrosion pit radius model and a crack extension model is...
Climate change has led to frequent and extreme flooding events in urban areas such as Seoul, a city that is particularly vulnerable due to drainage systems that were not originally designed to handle such conditions. This study aims to develop region...
Protein structure prediction continues to pose multiple challenges despite outstanding progress that is largely attributable to the use of novel machine learning techniques. One of the widely used representations of local 3D structure—protein b...
We review a theory that predicts the onset of thermalization in a quantum mechanical coupled non-linear oscillator system, which models the vibrational degrees of freedom of a molecule. A system of N non-linear oscillators perturbed by cubic anharmon...
Evolutionary and functional studies suggested that the emergence of the Omicron variants can be determined by multiple fitness trade-offs including the immune escape, binding affinity for ACE2, conformational plasticity, protein stability and alloste...
In order to settle the issue of equivalence or non-equivalence of the two lone pairsof electrons on oxygen atom in water molecule, a quantum chemical study of the dipolecorrelation of the electronic structure of the molecule as a function of conforma...
In this study, we combined all-atom MD simulations, the ensemble-based mutational scanning of protein stability and binding, and perturbation-based network profiling of allosteric interactions in the SARS-CoV-2 spike complexes with a panel of cross-r...
This study proposes an adaptive refinement method based on feature recognition to rapidly obtain solutions of the Reynolds equation. Leveraging an isogeometric analysis (IGA) solution framework supporting local refinement, three natural refinement fe...
The Varicella-zoster virus (VZV) open reading frame 54 (ORF54) gene encodes an 87 kDa monomer that oligomerizes to form the pORF54 portal dodecamer. Located at a single viral capsid vertex, the portal facilitates the translocation of the newly synthe...
It has been found that the topology effect and the possible emergent hidden scale and hidden local flavor symmetries at high density reveal a novel structure of compact star matter. When Nf≥2, baryons can be described by skyrmions when the number...
The oncoprotein Myc is a transcription factor regulating global gene expression and modulating cell proliferation, apoptosis, and metabolism. Myc has a nuclear localization sequence (NLS) comprising residues Pro320 to Asp328, to allow for nuclear tra...
Lysophosphatidic acid (LPA) is a promising biomarker candidate to screen for ovarian cancer (OC) and potentially stratify and treat patients according to disease stage. LPA is known to target the actin-binding protein gelsolin which is a key regulato...
Scattering techniques represent non-invasive experimental approaches and powerful tools for the investigation of structure and conformation of biomaterial systems in a wide range of distances, ranging from the nanometric to micrometric scale. More sp...
The popularity of global GPS location services and location-enabled personal terminal applications has contributed to the rapid growth of location-based social networks. Users can access social networks at anytime and anywhere to obtain services in t...
Intrinsically-disordered protein (IDP) characterization was an amazing change of paradigm in our classical sequence-structure-function theory. Moreover, IDPs are over-represented in major disease pathways and are now often targeted using small molecu...
Molecular dynamics simulations have emerged as a powerful tool to study biological systems at varied length and timescales. The conventional all-atom molecular dynamics simulations are being used by the wider scientific community in routine to captur...
In the field of multi-robot cooperative localization and task planning, traditional filtering algorithms encounter synchronization and consistency issues during multi-source data fusion. These challenges result in cumulative localization errors and i...
Purpose: This systematic review aims to analyze the literature on the application of AI in predicting patient outcomes and treatment-related toxicity in those undergoing SBRT or SRS across heterogeneous tumor sites. Materials and methods: Our review...
G protein-coupled receptors (GPCRs) are the largest class of cell-surface receptor proteins with important functions in signal transduction and often serve as therapeutic drug targets. With the rapidly growing public data on three dimensional (3D) st...
Facing urban warming, mitigation and adaptation strategies are not efficient enough to tackle excessive urban heat, especially at the local scale. The local climate zone (LCZ) classification scheme is employed to examine the diversity and complexity...
Sensor networks in real-world environments, such as smart cities or ambient intelligent platforms, provide applications with large and heterogeneous sets of data streams. Outliers—observations that do not conform to an expected behavior—has then turn...
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