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A BERT-based pretraining model for extracting molecular structural information from a SMILES sequence
AbstractAmong the various molecular properties and their combinations, it is a costly process to obtain the desired molecular properties through...
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Molecular Tetris by sequence-specific stacking of hydrogen bonding molecular clips
A face-to-face stacking of aromatic rings is an effective non-covalent strategy to build functional architectures, as elegantly exemplified with...
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Unraveling Bacterial Single-Stranded Sequence Specificities: Insights from Molecular Dynamics and MMPBSA Analysis of Oligonucleotide Probes
We utilized molecular dynamics (MD) simulations and Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) free energy calculations to...
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Molecular Cloning, Expression, Sequence Characterization and Structural Insight of Bubalus bubalis Growth Hormone-Receptor
The current study focuses on molecular cloning, expression and structural characterization of growth hormone-receptor (GHR) and its extracellular...
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Molecular Conjugates
Molecular conjugates are nanometer-sized entities consisting of synthetic materials (lipids, polycations, targeting agents, and so on) and nucleic...
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Future Perspectives: Sequence-Based Point of View in Materials Science
Because materials science based on synthetic molecular sequences is still in its infancy of development, there is no satisfactory synthetic method to...
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Molecular Detection for Identification and Seed Adulteration of Camellia Oils Based on Chloroplast Simple Sequence Repeat Markers
Tea seed oil is a popular cooking oil in Chinese traditional culture, but its high cost makes it a target for adulteration. This study presents a...
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Molecular Mechanism of Action of GPR91 Agonists and Antagonists: Insights from Molecular Dynamics Simulation
G protein-coupled receptor 91 (GPR91) has garnered widespread attention as a prospective therapeutic target for metabolic diseases. However, no...
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Living/controlled polymerization of vinylpyridines into sequence-regulated copolymers by Lewis pair
The poly(vinylpyridine) (PVP) based (co)polymers are of particular interest in materials science, due to their multifunctionality and diverse...
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Model-based Inference of Gene Expression Dynamics from Sequence Information
A dynamic model of prokaryotic gene expression is developed that makes considerable use of gene sequence information. The main contribution arises...
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Deep generative model for drug design from protein target sequence
Drug discovery for a protein target is a laborious and costly process. Deep learning (DL) methods have been applied to drug discovery and...
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Asymmetric oligomerization state and sequence patterning can tune multiphase condensate miscibility
Endogenous biomolecular condensates, composed of a multitude of proteins and RNAs, can organize into multiphasic structures with compositionally...
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Dynamic Chirality: Molecular Shuttles and Motors
To appreciate the technological potential of controlled molecular-level motion one only has to consider that it lies at the heart of virtually...
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Altitudinal Surface-Mounted Molecular Rotors
After a general description of some potential applications of artificial altitudinal surface-mounted molecular rotors, the synthesis, surface...
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Sequence structure controllable polymerization-induced self-assembly
Polymerization-induced self-assembly (PISA) combines synthesis and self-assembly of artificial polymers in one-pot, which brings us one step closer...
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Molecular Beacons With and Without Quenchers
Modified nucleic acids have a wide range of applications in many areas of biochemistry. In particular, fluorescence-based nucleic acid systems have...
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Alternating chain sequence weakening of interfacial molecular interactions enhances the Tg confinement effect of polymers
Confinement alters polymer dynamics and results in a marked T g confinement effect, i.e., a reduction in the glass-transition temperature ( T g ) of a...
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Unraveling the potential of uninvestigated thermoalkaliphilic lipases by molecular docking and molecular dynamic simulation: an in silico characterization study
Thermoalkaliphilic lipase enzymes are mostly favored for use in the detergent industry. While there has been considerable research on Geobacillus ...
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Hydrogen Bond-Assembled Synthetic Molecular Motors and Machines
Nature uses molecular motors and machines in virtually every significant biological process but learning how to design and assemble simpler...
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Expanding the molecular language of protein liquid–liquid phase separation
Understanding the relationship between a polypeptide sequence and its phase separation has important implications for analysing cellular function,...
