The 6-DOF vibration isolation platform (VIP) is used to isolate vibration in the processing and manufacturing of semiconductor chips, especially electric vehicle chips. The 6-DOF VIP has the characteristics of high position accuracy, fast dynamic res...
While the construction of a dependable force field for performing classical molecular dynamics (MD) simulation is crucial for elucidating the structure and function of biomolecular systems, the attempts to do this for glycans are relatively sparse co...
A performance evaluation system (PES) can experimentally test the structural stability and magnetic field effects of HTS coils against high magnetic fields and electromagnetic forces before mounting the HTS coils on a large-capacity rotating machine....
We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field p...
The uniformity of the wake on the submarine propeller disk is the key factor affecting the vibration and noise performance of the propeller. To study the influence of the fillets on the uniformity of submarine wake field and propeller unsteady bearin...
Phosphorylation plays a key role in plant biology, such as the accumulation of plant cells to form the observed proteome. Statistical analysis found that many phosphorylation sites are located in disordered regions. However, current force fields are...
Low-quality fine-grained coal cannot be effectively separated in a conventional gas–solid fluidized bed. To enhance the density stratification and separation of low-quality fine-grained coal, this paper introduces a vibration force field to cre...
Coarse-grained (CG) force fields have become promising tools for studies of protein behavior, but the balance of speed and accuracy is still a challenge in the research of protein coarse graining methodology. In this work, 20 CG beads have been desig...
The development of magnetoactive microsystems for targeted drug delivery, magnetic biodetection, and replacement therapy is an important task of present day biomedical research. In this work, we experimentally studied the mechanical force acting in c...
We present an extension of our previously developed all-atom force field BILFF (Bio-polymers in Ionic Liquids Force Field) to three different ionic liquids: 1-ethyl-3-methyl-1,2,3-triazolium acetate ([EMTr][OAc]), 1-ethyl-3-methyl-1,2,3-triazolium be...
To study the microscopic thermal aging mechanism of insulating paper cellulose through molecular dynamics simulation, it is important to select suitable DP (Degree of Polymerization) and force field for the cellulose model to shorten the simulation t...
We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3−—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem II—w...
In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an a...
S-glutathionylation is an oxidative post-translational modification, which is involved in the regulation of many cell signaling pathways. Increasing amounts of studies show that it is crucial in cell homeostasis and deregulated in several pathologies...
This paper presents an air-gap magnetic field manipulation by optimized coil currents for a magnetic force enhancement in electromechanical devices. The external coil is designed near the device air-gap for manipulating the magnetic field distributio...
This paper presents a coarse-grained molecular simulation for fullerenes based on a multipolar expansion method developed previously. The method is enabled by the construction of transferable united atoms potentials that approximate the full atomisti...
A system of initially immobile spherical liquid drops placed in another liquid in the field of a propagating acoustic wave is considered. The acoustic radiation force acting on each spherical liquid drop is determined as the function of the incident...
Phosphorylation is a common post-translational modification among intrinsically disordered proteins and regions, which helps regulate function by changing the protein conformations, dynamics, and interactions with binding partners. To fully comprehen...
NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a re...
Molecular mechanics force field calculations have historically shown significant limitations in modeling the energetic and conformational interconversions of highly substituted furanose rings. This is primarily due to the gauche effect that is not ea...
Based on the TraPPE force field, previously unknown values of the parameters of the intermolecular interaction potential of trans-decalin were determined. Parametrization was carried out using experimental data on saturated vapor pressure and density...
Silicon nanowire (SiNW) field-effect transistors (FETs) have been developed as very sensitive and label-free biomolecular sensors. The detection principle operating in a SiNW biosensor is indirect. The biomolecules are detected by measuring the chang...
The mean-field model (MFM) is the workhorse of statistical mechanics: one normally accepts that it yields results which, despite differing numerically from correct ones, are not “very wrong”, in that they resemble the actual behavior of t...
Fullerenes, particularly C60, exhibit unique properties that make them promising candidates for various applications, including drug delivery and nanomedicine. However, their interactions with biomolecules, especially proteins, remain not fully under...
In order to clarify the magnetic-thermal-force changing rule of high-frequency transformers under different winding arrangements, this paper tests the magnetization and loss characteristics of nanocrystalline materials at different temperatures, and...
Electrostatic traveling wave (ETW) methods have shown promising performance in dust mitigation of solar panels, particle transport and separation in in situ space resource utilization, cell manipulation, and separation in biology. The ETW field distr...
Hydration free energies of small molecules are commonly used as benchmarks for solvation models. However, errors in predicting hydration free energies are partially due to the force fields used and not just the solvation model. To address this, we ha...
This study investigates the effects of a vibration force field on the mixing and structural properties of polylactic acid (PLA), polybutylene succinate (PBS), and ethylene–glycidyl methacrylate terpolymer (EGMA) blends. A balanced triple-screw...
Poly(ethylene oxide) (PEO)-based polymers are common hosts in solid polymer electrolytes (SPEs) for high-power energy devices. Molecular simulations have provided valuable molecular insights into structures and ion transport mechanisms of PEO-based S...
The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via t...
As a crucial power source, the separation of fine coal has gradually become a research focus in the coal separation field. In this study, the vibratory combined force field fluidized bed has been introduced into fine coal (6–0.5 mm) separation...
We explore the phase behavior of lipid bilayers containing SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) with various molar concentrations (0 mol%, 10 mol% and 30 mol%) of cholesterol. To this end, we performed extensive atomistic molecular...
Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular...
Bearingless permanent magnet synchronous motors (BPMSMs), with all advantages of permanent magnet motors (PMSMs) and magnetic bearings, have become an important research direction in the bearingless motor field. To realize a stable suspension for the...
Our recently developed optimized potentials for liquid simulations-virtual site ionic liquid (OPLS-VSIL) force field has been shown to provide accurate bulk phase properties and local ion-ion interactions for a wide variety of imidazolium-based ionic...
The influence of an external constant strong electric field, formed using a pyramidal structure under a high electric potential, on an enzyme located near its apex, is studied. Horseradish peroxidase (HRP) is used as a model. In our experiments, a 27...
Accurate energy data from noncovalent interactions are essential for constructing force fields for molecular dynamics simulations of bio-macromolecular systems. There are two important practical issues in the construction of a reliable force field wi...
The SPASIBA force field parameters have been obtained for Fe3+ /Fe2+ -Oxygeninteractions occuring between non-heminic iron and hydroxyl groups of polyphenols foundin tannins. These parameters were derived from normal modes analyses based on quantumch...
Aggregate stability is a key factor in the evaluation of soil structure and erosion resistance, which is largely influenced by soil electric field and particle interaction. However, there are few studies on how different organic and inorganic soil co...
Condensable particulate matter (CPM) is different from filterable particulate matter (FPM), which could escape from air pollution control devices (APCDs) and pose a great threat to the environment and human health. Thus, modeling and experimental stu...
The mechanical properties of natural rubber (NR) composites depend on many factors, including the filler loading, filler size, filler dispersion, and filler-rubber interfacial interactions. Thus, NR composites with nano-sized fillers have attracted a...
Microelectromechanical systems (MEMS) resonators have allowed the development of magnetic field sensors with potential applications such as biomedicine, automotive industry, navigation systems, space satellites, telecommunications and non-destructive...
Recent progress in the development of high-frequency (HF) magnetic materials and devices requires the HF imaging of magnetic field and magnetic field response with high spatial resolution. In this work, we proposed HF Alternating Magnetic Force Micro...
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of mic...
The study of fast non-equilibrium solvent relaxation in organic chromophores is still challenging for molecular modeling and simulation approaches, and is often overlooked, even in the case of non-adiabatic dynamics simulations. Yet, especially in th...
PEMFCs (Proton Exchange Membrane Fuel Cells) are commonly used in fuel cell vehicles, which facilitates energy conversation and environmental protection. The fuel cell electrochemical performance is significantly affected by the contact resistance an...
We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1−xAlxN (0 ≤ x ≤ 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the mod...
Gasification with supercritical water is an efficient process that can be used for the valorization of biomass. Lignin is the second most abundant biopolymer in biomass and its conversion is fundamental for future energy and value-added chemicals. In...
The initial formation cycles are critical to the performance of a lithium-ion battery (LIB), particularly in the case of silicon anodes, where the high surface area and extreme volume expansion during cycling make silicon susceptible to detrimental s...
The increasing interest in the molecular mechanism of the binding of different agonists and antagonists to β2-adrenergic receptor (β2AR) inactive and active states has led us to investigate protein–ligand interactions using molecular...
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