130 Results Found

The molecular interaction volume model (MIVM) developed by Tao is a fluid-based model derived from statistical thermodynamics and fluid phase equilibria. The MIVM was applied successfully to predict each element’s activity in Mn-based alloys, n...

The purpose of this study is to predict two-electrolyte solutions containing Rb+, explore its characteristics to better solve the problems existing in the natural environment, and promote the development of high technology. We fit and predict the act...

The dispersive and polar properties of materials, and especially of polymers and copolymers, play an important role in several engineering applications implying their surfaces and interfaces. The surface energetic properties of poly(styrene-co-butadi...

Based on molecular simulation methods, this paper constructs a molecular model of the CH4-drilling fluid system to conduct an in-depth analysis of the microscopic dissolution behavior of CH4 in drilling fluids. By utilizing key parameters such as mol...

The effects of oxidative aging on the static and dynamic properties of nitrile rubber at the molecular scale were investigated by molecular dynamics simulation. The aged nitrile rubber models were constructed by introducing hydroxyl groups and carbon...

Flavonoids are known to play a role in hypoglycemia by inhibiting α-glucosidase. However, their interaction mechanism with α-glucosidase still needs to be elaborated. In this study, the α-glucosidase inhibitory activities of 15 flav...

The rational design of polyimides (PIs) with targeted glass transition temperature (Tg) is crucial for advanced microelectronics applications. While data-driven approaches offer promise, there is a pressing need for models that are not only predictiv...

The interplay patterns of amino acid residues are pivotal in determining the tertiary structure and flexibility of proteins, which in turn are intricately linked to their functionality and interactions with other molecules. Here, we introduce ARIP, a...

Recent advances in the use of polymeric materials for the remediation of phosphate from aqueous systems, including biological environments, have prompted the use of computational techniques to determine which methods are feasible to model such comple...

Although there have been many theoretical studies on the enhancement effect of nanofiller networks and their interaction with elastomer molecular chains on the mechanical properties of elastomers, its mechanism description is still not completely cle...

We investigate the prolonged plastic deformation of aluminum containing θ′ phase with a multistage approach combining molecular dynamics (MD), continuum modeling (CM) and discrete dislocation dynamics (DDD). The time of performed MD calculations is s...

The Lennard–Jones potential and a continuum approach can be used to successfully model interactions between various regular shaped molecules and nanostructures. For single atomic species molecules, the interaction can be approximated by assumin...

Based on the all-atomic molecular dynamics simulation method, the tensile creep behavior of epoxy-based polymer was discussed. The physical and mechanical properties of the model were characterized, such as glass transition temperature and yield stre...

In this study, we utilized a terahertz chemical microscope (TCM) to map surface potential changes induced by molecular interactions on silicon-on-sapphire (SOS) substrates. By functionalizing the SOS substrate with DNA aptamers and an ion-selective m...

The strong structural integrity of polymer nanocomposite is influenced in the moist environment; but the fundamental mechanism is unclear, including the basis for the interactions between the absorbed water molecules and the structure, which prevents...

In PAC spectroscopy, hyperfine interactions of a radioactive probe nucleus with its surroundings are measured, providing information about the local atomic structure and dynamics at the probe site. In the so-called fast reorientation time regime for...

Seven composite models of meta-aramid fibers with different moisture contents were studied using molecular dynamics simulation. The effects of moisture on the thermal stability and mechanical properties of the fibers and their mechanisms were analyze...

Changes in plasma membrane curvature and intracellular ionic strength are two key features of cell volume perturbations. In this hypothesis we present a model of the responsible molecular apparatus which is assembled of two molecular motors [non-musc...

This paper presents an analysis of the molecular mechanisms involved in the formation of inclusion complexes together with some structural interpretation of drug–carrier molecule interactions in aqueous multicomponent systems comprising methylx...

Computational models for multicellular biological systems, in both in vitro and in vivo environments, require solving systems of differential equations to incorporate molecular transport and their reactions such as release, uptake, or decay. Examples...

In this paper, a molecular model of cellulose amorphous region-water molecule was developed using Materials Studio software by applying the molecular dynamics method. The effect of low temperature on the properties of the lignocellulosic amorphous re...

The nature and strength of interactions for an anti-HIV drug, Lamivudine, were studied in a pure crystal form of the drug and the ligand–receptor complexes. High-resolution single-crystal X-ray diffraction studies of the tetragonal polymorph al...

The Ag–Cu–Sb system is a key component of lead anode slime and boasts an exceptionally high economic recovery value. In this work, six models, including the Molecular Interaction Volume Model (MIVM), Modified Molecular Interaction Volume...

Self-healing materials can promote the sustainable reuse of resources. Poly (urea-formaldehyde) (PUF) microcapsules can be incorporated into dielectric materials for self-healing. However, the mechanical properties of PUF microcapsules need to be imp...

Properties of surface anchoring depend on the absorbed exposure energy and various potential interactions associated with liquid crystal and azo dye layers. In this study, we investigate a model of dispersion, steric and photoinduced interactions wit...

The present study provides molecular insight into the mechanisms underlying energy dissipation and lubrication of a smooth contact lubricated by an ionic liquid. We have performed normal and lateral force measurements with a surface forces apparatus...

Phase diagrams of ternary conjugated polymer solutions were constructed based on Flory-Huggins lattice theory with a constant interaction parameter. For this purpose, the poly(3-hexylthiophene-2,5-diyl) (P3HT) solution as a model system was investiga...

Moisture has a significant effect on the internal insulation performance of transformers, and is closely related to the breakdown voltage of transformer insulating oil. In the present work, we studied the effect of nano-SiO2 particles on the diffusio...

This paper addresses the author’s current understanding of the physics of interactions in polymers under a voltage field excitation. The effect of a voltage field coupled with temperature to induce space charges and dipolar activity in dielectr...

Atomic-level understanding of the dynamic feature of host–guest interactions remains a central challenge in supramolecular chemistry. The remarkable guest binding behavior of the Cucurbiturils family of supramolecular containers makes them promising...

To investigate the microscopic mechanism of aging-induced “dewetting” at the matrix/filler interface in Nitrate Ester Plasticized Polyether (NEPE) propellant, this study decoupled the aging process into two factors: crosslinking density e...

To properly design ionic liquids (ILs) adopted for gases separation uses, a knowledge of ILs thermodynamic properties as well their solubilities with the gases is essential. In the present article, solubilities of CO2 and H2S in bis(2-Ethylhexyl)sulf...

The influences of thermal-oxidative aging on the diffusion behaviors of oxygen and cyclohexane in nitrile-butadiene rubber (NBR) at the micro-scale were investigated by molecular dynamics (MD) simulation. The two types of aged rubber models were esta...

Molecular dynamics simulation (MD) technology can be used to simulate and study the physicochemical properties of polymer materials on the basis of material data obtained in traditional experiments. In this study, we use MD to construct models of cro...

The Huggins coefficient kH is a well-known metric for quantifying the increase in solution viscosity arising from intermolecular interactions in relatively dilute macromolecular solutions, and there has been much interest in this solution property in...

Lung cancer is a type of deadly cancer and a leading cause of cancer associated death worldwide. BCL-2 protein is considered as an imperative target for the treatment of cancer due to their significant involvement in cell survival and death. A carbaz...

Opposing polymer brush systems were synthesized and investigated by molecular modeling. Chains were restricted to a face-centered cubic lattice with the excluded volume interactions only. The system was confined between two parallel impenetrable wall...

Interactions of 21 fentanyl derivatives with μ-opioid receptor (μOR) were studied using experimental and theoretical methods. Their binding to μOR was assessed with radioligand competitive binding assay. A uniform set of binding affinity dat...

Ribonucleoprotein (RNP) granules are membraneless liquid condensates that dynamically form, dissolve, and mature into a gel-like state in response to a changing cellular environment. RNP condensation is largely governed by promiscuous attractive inte...

It has been reported that when irradiated with laser light non-resonant with the main absorption peaks, porphyrin molecules (4-[10,15,20-tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid, TPPS) in an aqueous solution become 10,000...

Considering the significance of progesterone receptor (PR) modulators, the present study is explored to envisage the biophoric signals for binding to selective PR subtype-A using ligand-based quantitative structure activity relationship (QSAR) and ph...

Protein embeddings are the new main source of information about proteins, producing state-of-the-art solutions to many problems, including protein interaction prediction, a fundamental issue in proteomics. Understanding the embeddings and what causes...

The present article reviews published efforts to study acetylcholinesterase and butyrylcholinesterase structure and function using computer-based modeling and simulation techniques. Structures and models of both enzymes from various organisms, includ...

Parkinson’s disease is a movement disorder characterized by a progressive degeneration of dopaminergic neurons that has been object of study by the scientific community through the last decades. However, nowadays there is still no treatment to...

The complexity of traditional Chinese medicines (TCMs) is related to their multi-component system. TCM aqueous decoction is a common clinical oral formulation. Between molecules in solution, there exist intermolecular strong interactions to form chem...

Understanding the interactions between solutes and solvents is vital in many areas of the chemical sciences. Solvation free energy (SFE) is an important thermodynamic property in characterising molecular solvation and so accurate prediction of this p...

Enterovirus-D68 (EV68) has emerged as a global health concern over the last decade with severe symptomatic infections resulting in long-lasting neurological deficits and death. Unfortunately, there are currently no FDA-approved antiviral drugs for EV...

Polydimethylsiloxane (PDMS) with good hydrophobicity and nano-SiO2 with excellent thermal stability and mechanical properties are used as a composite coating for cellulose insulating paper in oil-immersed transformers, which effectively reduces the m...

Background: Most spheroid models use size measurements as a primary readout parameter; some models extend analysis to T cell infiltration or perform caspase activation assays. However, to our knowledge, T cell motility analysis is not regularly inclu...

Field measurements have shown that sub-micrometer sea spray aerosol (SSA) is significantly enriched in organic material, of which a large fraction has been attributed to soluble saccharides. Existing mechanistic models of SSA production struggle to r...