Structural Parameters Research Articles

High-performance gas sensing in metagrating-based vertical cavity with larger fabrication tolerances driven by quasi-bound states in the continuum

We proposed a novel vertical cavity structure for gas sensing, utilizing double-layer metagratings and a distributed Bragg reflector (DBR). By adjusting the position of the upper-layer grating, we were able to achieve symmetry-protected bound states in the continuum (SP-BIC) and Fabry-Pérot BIC (FP-BIC). The resonance peaks of these quasi-BICs can be tuned by modifying structural parameters like grating thickness, width, and cavity length. Notably, our structure exhibited high sensing performance while allowing for significant fabrication tolerances. Simulation results indicate that the sensitivities of the gas sensor can reach 927 nm/RIU and 1026 nm/RIU, corresponding to figure of merit (FOM) of 15450 RIU-1 and 24604 RIU-1. The proposed structure with large fabrication tolerances has potential applications in gas sensing.

Tunable plasmonic tweezers based on nanocavity array structure for multi-site nanoscale particles trapping

The ability of plasmonic optical tweezers based on metal nanostructure to stably trap and dynamically manipulate nanoscale objects at low laser power has been widely used in the fields of nanotechnology and life sciences. In particular, their plasmonic nanocavity structure can improve the local field intensity and trap depth by confining electromagnetic fields to subwavelength volumes. In this paper, the R6G dye molecules with 10−6 M were successfully trapped by using the Ag@Polydimethylsiloxane nanocavity array structure, and a R6G micro-ring was formed under the combined action of plasmonic optical force and thermophoresis. Subsequently, the theoretical investigation revealed that the trapping performance can be flexibly adjusted by changing the structural parameters of the conical nanocavity unit, and it can provide a stable potential well for polystyrene particles of RNP = 14 nm when the cavity depth is 140 nm. In addition, it is found that multiple trapping sites can be activated simultaneously in the laser irradiation area by investigating the trapping properties of the hexagonal conical nanocavity array structure. This multi-site stable trapping platform makes it possible to analyze multiple target particles contemporaneously.

Design and performance optimization of solar pyrolysis reactor for organic impurities in waste salt

The efficient removal of organic impurities in waste salt is significant for its recycling and environmental protection. In present paper, a solar pyrolysis reactor is proposed by integrating the parabolic trough concentrator (PTC) and solar reactor (SR). The results demonstrate that organic impurities react completely in 1290.7 s, and the thermal efficiency is up to 89.90 % at the initial temperature of 293.15 K and the reactor radius of 32 mm. However, the temperature difference (ΔT) in reactor is over 110 K. Based on this, the effects of initial temperature and reactor radius on pyrolysis results are explored. To improve the uniformity of temperature distribution and pyrolysis performance, a new pitchfork-shaped fin has been designed. Compared with no fins, the ΔT and reaction time are reduced by 54.99 % and 24.36 %, and the thermal efficiency is improved by 6.47 %. In comparison to traditional star-shaped fins, the ΔT is reduced by 13.1 %. Then, to further enhance the comprehensive performance of pitchfork-shaped fins, optimization on fin structure parameters is performed and validated. After optimization, the ΔT and reaction time are further reduced by 10.27 % and 2.3 %. The present work demonstrates that the PTC-SR is feasible for the efficient removal of organic impurities in waste salts, which is significant for the recycling and utilization of waste salt.

Single crystal, conformational, quantum reactivity, hirshfeld surface, molecular interactions, ADMET, and molecular docking investigations on HIV-1 site of 3-isopropyldiphenyl-1-(2-(thiophen-2yl)acetyl)piperidin-4-one

The 3-isopropyl-2,6-diphenyl-1-(2-(thiophen-2yl)acetyl)piperidin-4-one (IPTP) single crystals were grown by slow evaporation method and the structure is confirmed through FT-IR, 1H NMR, and 13C NMR spectral analyses. Single crystal X-ray diffraction revealed that the title compound having chair conformation of the piperidine ring, with an axial orientation of phenyl rings at C-2 and C-6 positions and an isopropyl group at C-3. Hirshfeld surface analysis was employed to examine intermolecular contacts and strong and weak attractive, repulsive, and van der Waals interactions in the molecule were determined using the reduced density gradient method (RDG). The geometrical parameters obtained through Density Functional Theory are compared with experimental values and also conducted to optimize structural parameters, frontier molecular orbitals (FMOs), and molecular electrostatic potential surface analysis (MEPS). NBO calculations were employed to investigate intermolecular and intramolecular charge movement, as well as the molecule's stability. Vibrational Energy Distribution Analysis (VEDA) software facilitated potential energy decomposition (PED) analysis using FT-IR wave numbers. The title compound molecular docking data were compared with the markedly available FDA-approved anti-HIV drug of Nelfinavir and their results were discussed, ADME analysis studies were discussed concerning FDA-approved anti-HIV drugs, including Nelfinavir, Betulinic Acid, Haloperidol, and Donepezil.

Electrochemical performance of cauliflower like binder-free magnesium-sulphide-electrodes for supercapacitor application

Herein, magnesium sulphide (MgS) electrode material (EM) is deposited on nickel-foam (NF) placed at 16 and 17 cm away from the raw material by simple powder vapour transport method. The increasing source to substrate distance (SSD) not only changed the structural parameters but also changed the nanofibers to cauliflowers like surface morphology. The cauliflowers like MgS/NF EM exhibited high specific capacitance (6339 F/g) as compared to the specific capacitance (1677 F/g) of nanofibers like MgS/NF EM. The cauliflowers like EM is showed high energy density of 220–99 Wh/kg, power density of 250–2500 W/kg, equivalent series resistance of 0.95 O and capacitance-stability of 93 % even for 10,000 cycles. The increasing SSD is fruitful for the increment in diffusion rate as confirmed by shifting of electrochemical impedance spectrum to y-axis, Dunn’s model and power law simulations. The diffusive contribution is 88/82 % at 5 mV/s which become 63/50 % at 100 mV/s for the cauliflower/nanofibers like EM. Moreover, the cauliflowers like EM have both battery and capacitive nature as 0.5 < b < 1 predicted by power law simulations. Additionally, the configured asymmetric supercapacitive (ASC) device is presented the specific capacitance of 834 F/g, energy density of 354–247 Wh/kg and power density of 2625–26250 W/kg. The ASC device could maintain the Coulombic-efficiency of 99 % and capacitance stability of 93 % even for 10,000 cycles. The excellent pseudocapacitive behaviour of MgS/NF EM enables them to use in the lithium ion battery and supercapacitor devices.

Numerical validation of a novel cuttings bed impeller for extended reach horizontal wells

To reduce the risk of downhole accidents resulting from poor wellbore cleaning during the drilling of extended reach horizontal wells, a new cuttings bed impeller is developed. The performance of existing cuttings bed impellers on wellbore cleaning efficiency is analyzed by multiphase numerical simulation. Based on this analysis, a new type of cuttings bed impeller is proposed, and its key structure parameters are optimized. Its cuttings removal performance under different working conditions is verified. The results show that the spiral impellers have the highest annular velocity, promoting the movement of the cuttings bed. Increasing the rotation speed of the impeller causes the cuttings bed to move further from the low side of the wellbore, facilitating the cuttings removal. Two major improvements are introduced to the new cuttings bed impeller: a positive displacement motor that enables the self-rotation of the impeller, and the elastic contacts on the spiral blades that stir cuttings bed and reduce friction with the wellbore. The optimized parameters of the new impeller are: helix angle of 60°, 4 blades, elastic contacts arranged in crossed pattern, and self-rotation speed of 60 r/min. It is also demonstrated that the new impeller achieves satisfactory cleaning results in both rotary drilling (84.71%) and sliding drilling (71.07%) conditions. This work provides a new solution for the efficient removal of cuttings in extended reach horizontal wells.

Optimization and thermal characterization of a new liquid-cooled plate with branching channels of fractal geometry

In order to improve the heat transfer effect of the liquid-cooled plate with the traditional straight channel, 24 new liquid-cooled structures were obtained based on the fractal concept by adding 6 geometrically structured branch channels to the traditional straight channel and adding different forms of secondary channels between the branch channels and between the branch channels and the main channel. On the basis of establishing a numerical simulation model and verifying the accuracy of the model, the thermal characteristics of 24 liquid-cooled structures were analysed by computational fluid dynamics (CFD) simulation, and the initial relative optimal liquid-cooled channel structure was obtained by taking the comprehensive thermal performance as the evaluation index. Then, the initial relative optimal channel structure parameters were optimised in steps using NSGA-II and grey relational analysis algorithms. In order to further improve the heat transfer effect of the liquid-cooled plate, the relative optimal model after stepwise optimization was arced. The final results showed a decrease in the average temperature by 0.57 °C (1.6 %), an increase in the heat transfer coefficient by 356 W m−2 k−1 (21.3 %), and a decrease in the pressure drop by 34.55 Pa (50.2 %), as compared with the initial model. This study will provide some reference for the optimisation of the internal structural features of the channel and the improvement of the thermal performance of the liquid-cooled plate.

Mechanical properties and repairing mechanism of recycled cement stabilized macadam for road base based on microbial induced carbonate precipitation technology

The utilization of recycled coarse aggregate derived from construction and demolition waste (CDW) in the construction of road cement stabilized macadam base could effectively alleviate the shortage of natural sand and aggregate resources. To explore the repairing effect of microbial induced carbonate precipitation (MICP) on recycled cement stabilized macadam (RCSM), the physical, mechanical, and microscopic properties of recycled concrete aggregate under different precipitation precursor concentrations were researched in this paper. The mechanical properties of RCSM with varying contents of recycled concrete aggregate were analyzed before and after repairing. Based on scanning electron microscopy (SEM) and mercury intrusion porosimeter (MIP) tests, the microstructure and pore structure parameters of recycled concrete aggregate were explored, and the repair mechanism of MICP on RCSM was revealed via the performance analysis of recycled concrete aggregate and RCSM. The results show that MICP could effectively reduce the water absorption of recycled concrete aggregates, while simultaneously enhancing its apparent density and crushing resistance. In a certain range, the higher the concentration of the precipitation precursor, the better the repairing effect on the performances of recycled concrete aggregates. However, while the concentration of urea or calcium source concentration exceeding 1.0 mol/L, the activity of urease would start to be inhibited. The unconfined compressive strength of RCSM after MICP repairing could be increased by 22.7 % with a maximum extent compared with that before repair, while the maximum increase of indirect tension strength and flexural tensile strength was 15 % and 8.2 %, respectively. The biological CaCO3 generated by MICP reaction could fill the micro-cracks and pores of the recycled concrete aggregate efficaciously. Besides, it could also optimize the pore parameters and pore size distribution parameters, and enhance the adhesive strength of interfacial transition zone (ITZ) between cement and recycled concrete aggregates, which could improve the mechanical properties of RCSM.

Exploration of the critical structural parameter of polyamide decisive for permeability based on SWRO membrane regulated by environmental-friendly solvent Gamma-valerolactone

Exploration of the critical structural parameter of polyamide decisive for permeability based on SWRO membrane regulated by environmental-friendly solvent Gamma-valerolactone

Investigating the structural and Magnetic Properties of Fe3Se4 nanoparticles and it’s photocatalytic application

This study explores the potential of synthesized Fe3Se4 nanoparticles by solid-state reaction method and its photocatalytic application. The structural parameters validated by X-ray diffraction (XRD) demonstrate a monoclinic structure. The particle size of the prepared material was estimated at approximately 95 nm which was observed by Field Emission Scanning Electron Microscopy (FE-SEM) and its composition was verified by Energy Dispersive Spectroscopy (EDS). Strong Raman modes were observed at 225 cm-1 which is responsible for lattice vibration in Fe3Se4. Oxidation states Fe2+ and Fe3+ both were present in Fe3Se4 validated by an X-ray photoelectron spectroscopy (XPS). From the Thermal gravimetric analysis (TGA) curves, the Fe3Se4 was confirmed to be stable up to 295 ˚C. Lowering the temperature to 15 K, increased the obtained value of coercivity (151 to 2425 Oe) at room temperature by twenty times, which was estimated through Vibrating sample magnetometer (VSM) analysis. The optical band gap value of 1.12 eV has been found using Tauc's plot. Fe3Se4 nanoparticles have an 80.79 % dye degradation efficiency and exhibit photocatalytic activity against the methylene blue dye. In photocatalysis, the apparent pseudo-first-order and pseudo-second-order rate constants are 0.019 and 0.098 min-1.

Influence of low-temperature cap layer thickness on the structure and luminescence of InGaN /GaN multiple quantum wells

In order to effectively regulate the luminescence performance of MQW and enhance its optical quality, it is crucial to investigate the InGaN/GaN MQW’s structure and luminescence properties. In this study the focus is how they are affected by low-temperature cap (LT-cap) layer’s thickness which is grown above each InGaN well layer during growth process of InGaN/GaN multiple quantum well (MQW) samples in MOCVD system. This was achieved by analyzing high resolution X-ray diffraction (HRXRD) spectra, electroluminescence (EL) spectra, temperature-dependent photoluminescence (TDPL) spectra, and micro-area fluorescence imaging of these samples. The results show that changes in LT-cap layer’s thickness even have no significant impact on some structural parameters of MQW, such as the thickness of the well layer, but have an influence on the In component of the well layer. Due to the existence of LT-cap layer, dissociation of InGaN can be effectually reduced. In addition, the augmentation of LT-cap layer’s thickness will make polarization effect of the QW sample more remarkable, so that the blue shift of the EL peak with the augmentation of current injection increases. The change of LT-cap layer’s thickness will also influence distribution of the tail states of the quantum wells, which leads to a different localization states for injected carriers. As LT-cap layer becomes getting thicker, the material’s internal quantum efficiency (IQE) tends to decrease, which may result from an increase in non-radiative recombination centers.

Exploring high-performance photonic crystal slow light waveguides through deep reinforcement learning

Supervised deep learning is not really suitable for automatic inverse design of photonic crystal waveguides. There are three reasons for this:(1) Pre-training of the network requires a large number of datasets, which leads to a lot of time spent in the physical simulation process. (2) The one-to-many mapping problem often arises during the reverse design process. (3) It is difficult to realize the inverse design of photonic structures beyond the performance of the dataset. These problems can be well addressed by deep reinforcement learning (DRL). Here, deep reinforcement learning is proposed for the first time for the design of complex slow-light photonic crystal waveguides. The design using DRL took less than 72 h to obtain a photonic crystal waveguide with a normalized delay bandwidth product of 0.449 and group index of 48.72. By increasing the scaling factor of bandwidth in the reward function to 0.25, the bandwidth value of the optimized slow-light waveguide increases to 50.01 nm with an NDBP value of 0.39. The slow-light performance of both structures is verified by FDTD. In addition, the NDBP value is further optimized to 0.46 if the size of the structural parameters is not constrained. Compared with deep learning, DRL can improve the sampling efficiency by more than an order of magnitude and is not plagued by the three problems mentioned above. This work confirms the effectiveness of DRL in the inverse design of energy band engineering. DRL can be widely used in the optimization of energy band related performance.

Sound transmission loss analysis of novel sandwich plate with star-shaped auxetic cellular cores

A star-shaped auxetic cellular metamaterial with a negative Poisson’s ratio (NPR) was employed in this study to model lightweight sandwich panels, and an analysis of its sound transmission characteristics was conducted. Utilizing the first-order shear deformation theory (FSDT) and the Hamiltonian principle, the free vibration equation for the sandwich plate is derived. Subsequently, leveraging the fluid-structure coupling condition and incorporating the Navier method, the sound transmission loss (STL) is analytically described. The efficacy of the proposed method is validated through numerical analysis and an acoustic insulation experiment using an impedance tube. Based on the theoretical modeling, it is calculated that the sound insulation effect of the star-shaped cellular core exceeds that of the traditional reentrant cellular with NPR. A systematic analysis is subsequently conducted to explore the impact of star-shaped cellular structure parameters on the STL of the sandwich panel. It can be obtained that the increase in core layer thickness leads to a reduction in the first-order resonance frequency of the sandwich panel, but concurrently diminishing its sound insulation performance. The change of the connecting rib length exerts a more considerable influence on the structure’s STL compared to the side rib length. While as the cell wall thickness reduces from 2.0 to 1.0 mm, the average STL of the sandwich plate across the analysis band decreases by 8.43%, from 46.3 to 42.7 dB.

The role of the right atrial appendage and right atrium in post-radiofrequency ablation recurrence in different types of atrial fibrillation

ObjectiveTo quantitatively evaluate the relationship between the anatomical parameters of the right atrium and the recurrence of atrial fibrillation (AF) after radiofrequency ablation, considering different types of AF, utilizing 256-slice spiral computed tomography (CT). MethodA total of 297 patients with AF who underwent initial radiofrequency ablation were enrolled, divided into the paroxysmal atrial fibrillation (PaAF) group (n=230) and the persistent atrial fibrillation (PeAF) group (n=67). Subsequently, patients in each group were further stratified into recurrent and non-recurrent subgroups. In addition, 100 healthy outpatients were selected as the normal group. All patients underwent preoperative cardiac CT (CCT) examination. The volumes of the right atrium (RA), right atrial appendage (RAA), and left atrial (LA), RAA height, the length, short diameter, perimeter, and area of the RAA base, anteroposterior diameter of the RA, tricuspid annulus diameter, crista terminalis, and inferior vena cavotricuspid isthmus (CTI) on CCT images were measured. ResultIn both the PaAF group and the PeAF group, except for the crista terminalis thickness, the other measured parameters were greater than those in the normal group, and recurrent patients exhibited larger RAA base, crista terminalis and LA volume. Recurrent patients with PeAF presented larger RAVI, while recurrent patients with PaAF did not. The short diameter of the RAA base was an independent predictor of recurrence in patients with PaAF (p=0.001), while the height of the RAA, thickness of the crista terminalis, and hypertension were independent predictors of recurrence in PeAF (p<0.05). The ROC curve was used to analysis the predictive model in PaAF and PeAF group, the corresponding sensitivity and specificity were 0.604 and 0.864 in PaAF group, respectively (AUC = 0.840, P=0.001), in PeAF group, the corresponding sensitivity and specificity were 0.967 and 0.892, respectively(AUC = 0.959, P=0.001).The short diameter of RAA base > 22.15 mm had the highest predictive value for recurrence in PaAF patients, with a sensitivity of 0.887, and a specificity of 0.520 (AUC: 0.743, p=0.001). The RAA height > 28.95 mm has the highest predictive value for recurrence in PeAF, with a sensitivity of 0.633, and a specificity of 0.865 (AUC: 0.816, p=0.001). ConclusionRecurrent patients both in the PaAF and PeAF groups demonstrated larger RAA base and RA structural parameters. Compared to patients with PaAF, recurrent patients with PeAF presented larger RA volume.

Innovative Inverse-Design Approach for On-Chip Computational Spectrometers: Enhanced Performance and Reliability

Computational spectrometers utilizing disordered structures have emerged as promising solutions for meeting the imperative demand for integrated spectrometers, offering high performance and improved resilience to fabrication variations and temperature fluctuations. However, the current computational spectrometers are impractical because they rely on a brute-force random design approach for disordered structures. This leads to an uncontrollable, non-reproducible, and suboptimal spectrometer performance. In this study, we revolutionize the existing paradigm by introducing a novel inverse design approach for computational spectrometers. By harnessing the power of inverse design, which has traditionally been applied to optimize single devices with simple performance, we successfully adapted it to optimize a complex system comprising multiple correlated components with intricate spectral responses. This approach can be applied to a wide range of structures. We validated this by realizing a spectrometer utilizing a new type of disordered structure based on interferometric effects that exhibits negligible loss and high sensitivity. For a given structure, our approach yielded a remarkable 12-times improvement in the spectral resolution and a four-fold reduction in the cross-correlation between the filters. The resulting spectrometer demonstrated reliable and reproducible performance with the precise determination of structural parameters.

Sound transmission loss analysis of novel sandwich plate with star-shaped auxetic cellular cores

A star-shaped auxetic cellular metamaterial with a negative Poisson’s ratio (NPR) was employed in this study to model lightweight sandwich panels, and an analysis of its sound transmission characteristics was conducted. Utilizing the first-order shear deformation theory (FSDT) and the Hamiltonian principle, the free vibration equation for the sandwich plate is derived. Subsequently, leveraging the fluid-structure coupling condition and incorporating the Navier method, the sound transmission loss (STL) is analytically described. The efficacy of the proposed method is validated through numerical analysis and an acoustic insulation experiment using an impedance tube. Based on the theoretical modeling, it is calculated that the sound insulation effect of the star-shaped cellular core exceeds that of the traditional reentrant cellular with NPR. A systematic analysis is subsequently conducted to explore the impact of star-shaped cellular structure parameters on the STL of the sandwich panel. It can be obtained that the increase in core layer thickness leads to a reduction in the first-order resonance frequency of the sandwich panel, but concurrently diminishing its sound insulation performance. The change of the connecting rib length exerts a more considerable influence on the structure’s STL compared to the side rib length. While as the cell wall thickness reduces from 2.0 to 1.0 mm, the average STL of the sandwich plate across the analysis band decreases by 8.43%, from 46.3 to 42.7 dB.

Monitoring and analysis of settlement and deformation status of high-rise buildings based on nonlinear regression

In order to solve the problems of low reliability and poor prediction accuracy in traditional building structure settlement monitoring, the author proposes a monitoring and analysis of high-rise building settlement deformation status based on nonlinear regression. The author collected and wirelessly transmitted building settlement information through various hardware devices such as sensors and GPRS communication modules. The monitoring data collected by sensors were compared and analyzed to determine the settlement situation of the building. An RBF neural network prediction model was constructed for possible settlement points. Then, the leapfrog algorithm is used to optimize the structural parameters of the RBF neural network. The experimental results show that this method can accurately evaluate the possible settlement of building structures in actual environments, and the prediction error is small, with a maximum relative error of 4.83%, indicating good warning ability. This method achieved the best actual value fitting curve results, verifying its feasibility in settlement prediction. Subsequently, a more widely applicable settlement detection and prediction system for building complex structures will be established based on the proposed method, in order to promote its large-scale application.

Structural Parameters of Ion Coordination in Aqueous Solutions of Cerium Nitrate According to the X-Ray Diffraction Analysis

Structural Parameters of Ion Coordination in Aqueous Solutions of Cerium Nitrate According to the X-Ray Diffraction Analysis

Exploration of supramolecular interactions, Hirshfeld surface, FMO, molecular electrostatic potential (MEP) analyses of pyrazole based Zn(II) complex

The supramolecular interactions of title compound [Zn(HL2)](ClO4)2(MeOH)2] (1) where, HL2=((Z)-N’-(5-methyl-1H-pyrazole-3-carbonyl)pyrazine-2-carbohydrazonamide) are explored in detail. With a detailed scrutiny of visualizing of title compound 1, the crystal packing is mainly directed by strong hydrogen bonding interactions observed N–H⋯N and N–H⋯O but, in addition, weak interactions such as C–H⋯π, π⋯π are also sighted to stabilize the crystal self-assembly. Electronic structure of the complex is determined using DFT calculations at B3LYP level with mixed basis set. Theoretically calculated structural parameters are in good match with the experimentally obtained parameters from XRD. TDDFT calculation is performed to simulate the UV–Vis absorption spectra of the complex. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis and also through evaluation of molecular electrostatic potential (MEP). Hirshfeld surface analysis, which uses molecular surface contours and 2D fingerprint plots to visually analyze intermolecular interactions in crystal structures, has been used to examine molecular morphologies. The Hirshfeld surface and fingerprint plots are accompanied by crystal structure analysis allowed for the discovery of the important intermolecular interactions.

Tetrahydropyridine appended 8-aminoquinoline derivatives: Design, synthesis, in silico, and in vitro antimalarial studies

Antimalarial drug resistance is a major obstacle in the ongoing quest against malaria. The disease affects half of the world’s population. The majority of them are toddlers and pregnant women. Needed a potent compound to act on drug-resistant Pf at appropriate concentrations without endangering the host. Envisaged solving this issue through rational drug design by creating a novel hybrid drug possessing two pharmacophores that can act on two marvellous and independent aims within the cell. Synthesized a new series of substituted 4-phenyl-1,2,3,6-tetrahydropyridine (THP) 8-Aminoquinoline-based hybrid analogs which have been integrated with quinoline, chloroquine, pamaquine, and primaquine, which exhibited antimalarial activity against Pf. Out of thirteen 4-phenyl-1,2,3,6-THP appended 8-Aminoquinoline derivatives, the compounds 1j, 1e, 1b, and 1l have exhibited good antimalarial activity against chloroquine-sensitive (3D7) and chloroquine-resistant (RKL-9) strain with the minimum inhibitory concentration. Compound 1b was the most effective and showed consistently good potency against the drug-resistant (RKL-9) strain, although all other arrays showed good antimalarial efficacy. Additional docking and molecular dynamics studies were carried out at several targeting sites to quantify the structural parameters necessary for the activity.