Precursor sticking coefficient determination from indented deposits fabricated by electron beam induced deposition

• Alexander Kuprava and
• Michael Huth

Beilstein J. Nanotechnol. 2025, 16, 35–43, doi:10.3762/bjnano.16.4

• density n. This concentration is controlled by four processes: adsorption, desorption, dissociation, and diffusion. Here, we formulate the equation under radially symmetric process conditions: where s is the sticking coefficient, Φ is the precursor flux at the surface, n0 is the maximum precursor site

• density, τ is the average precursor residence time, σ is the energy-averaged dissociation cross section, and D is the surface diffusion coefficient. This rate equation makes up the balance between all processes that contribute to replenishment and depletion of precursor molecules. The electron beam is

• . Nevertheless, the cause could also be the presence of a process that influences precursor coverage but is not considered in the model. In this case, the difference is revealed by slightly different deposition conditions (current density). In particular, the model does not take into account the possibility of

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

• interact with a lipid bilayer model, providing insights into their potential roles in enhancing membrane permeability. MD simulations offer a detailed examination of these interactions, with Figure 6 highlighting critical aspects such as density distribution and hydrogen bonding over a 200 ns timescale

• . The density profiles provide valuable insights into the spatial distribution and depth of insertion for both OLA and AUR within the lipid bilayer. In the case of OLA, the density profile (Figure 6a) reveals a pronounced peak near the bilayer center, suggesting deep integration into the hydrophobic

• core. This extensive penetration aligns with OLA’s hydrophobic nature, indicating strong interactions with the lipid tails. The overlap between OLA’s density and the membrane’s density profile suggests that OLA is well embedded within the membrane, potentially leading to significant perturbations in

Attempts to preserve and visualize protein corona on the surface of biological nanoparticles in blood serum using photomodification

• Julia E. Poletaeva,
• Anastasiya V. Tupitsyna,
• Alina E. Grigor’eva,
• Ilya S. Dovydenko and
• Elena I. Ryabchikova

Beilstein J. Nanotechnol. 2024, 15, 1654–1666, doi:10.3762/bjnano.15.130

• these samples were spherical LPs of low electron density, having a homogeneous structure and different sizes (Figure 3a,e,f). According to [24], we identified LPs with a diameter of 10 nm and less as high-density LPs (Figure 3a,e,f), particles of 20–30 nm as low-density LPs (Figure 3a,e,f), and

• particles of 40–80 nm as very low-density LPs (Figure 3a). Clusters of tiny spherical particles were often observed on the surface of many LPs (Figure 3a,e). The content of EVs in samples isolated from FBS by UC was incomparably lower than the content of LPs. The majority of EVs were 60–120 nm in size

• different electron density, sizes and shapes, and without clear boundaries, which gave the grids a contaminated appearance, were observed in the samples (Figure 3d). Some FBS components were visualized as white points (about 1 nm), often arranged in short chains that formed branches on the grid (Figure 3d

Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

• Xochitl Aleyda Morán Martínez,
• José Alberto Luna López,
• Zaira Jocelyn Hernández Simón,
• Gabriel Omar Mendoza Conde,
• José Álvaro David Hernández de Luz and
• Godofredo García Salgado

Beilstein J. Nanotechnol. 2024, 15, 1627–1638, doi:10.3762/bjnano.15.128

• . Different tools such as ab initio density functional theory [13][14], kinetic Monte Carlo simulations [15][16], and reactive molecular dynamics simulations [17][18] have been used to understand the chemical reactions underlying the growth of the films [19]. Modeling the reaction mechanism in both two

• density (kg·m−3), p is the pressure (Pa), F is the volume force vector (N·m−3), Cp is the specific heat capacity at constant pressure (J·kg−1·K−1), T is the absolute temperature (K), q is the heat flux vector (W·m−2), qr is the heat flux vector by radiation (W·m−2), I is the identity matrix (unitless

Liver-targeting iron oxide nanoparticles and their complexes with plant extracts for biocompatibility

• Shushanik A. Kazaryan,
• Seda A. Oganian,
• Gayane S. Vardanyan,
• Anatolie S. Sidorenko and
• Ashkhen A. Hovhannisyan

Beilstein J. Nanotechnol. 2024, 15, 1593–1602, doi:10.3762/bjnano.15.125

• colorimetric method using the stable radical 2,2-diphenyl-1-picrylhydrazyl (DPPH, Alfa Aeser, Germany) at 30 °C. Optical density (OD) detection was carried out at 517 nm wavelength (UV-VIS 18, MRC, Israel), and ARA was estimated according to the following equation: where ODc is the optical density of the

• control, ODsample is the optical density of the sample, and ODremnant is the remnant optical density of DPPH after its complete scavenging. The IC50 value was determined from dose-dependent ARA curves as the concentration of components in the sample necessary for quenching 50% of the DPPH radicals [62

• spectrophotometer UV-VIS 18 (MRC, Israel). Optical density was measured every 20 s for 3 min. The enzymatic mixture contained 0.8 mL of 10 mM K/P buffer (pH 7.2), 1.1 mL H2O, 0.5 mL of 0.15% H2O2, and 0.5 mL of 2 mM pyrogallol. The enzymatic reaction was initiated by adding 0.12 mL of the liver tissue homogenate

Facile synthesis of size-tunable L-carnosine-capped silver nanoparticles and their role in metal ion sensing and catalytic degradation of p-nitrophenol

• Akash Kumar,
• Ridhima Chadha,
• Abhishek Das,
• Nandita Maiti and
• Rayavarapu Raja Gopal

Beilstein J. Nanotechnol. 2024, 15, 1576–1592, doi:10.3762/bjnano.15.124

• was performed in vaccum and water as solvent using the SCRF (CPCM) model to account for the effect of the environment. The computations were performed using density functional theory (DFT) with the B3LYP functional [22] and split basis sets 6-31+G* for all atoms (C, O, N, and H), and LANL2DZ for Ag

• optical density (OD) was maintained throughout the experiment. The ʟ-car-AgNPs were fixed at an optical density of 1 ± 0.2 OD for the sensing experiment. The final volume of ʟ-car-AgNPs and the corresponding metal ions was 1 mL. In a typical sensing experiment, the metal ions were spiked in water to an

• shows the absorption spectra of ʟ-car-AgNP1 mixed with various metal ions. The concentration of ʟ-car-AgNP1 was fixed in terms of optical density at 1 ± 0.2. Figure 5a shows the optical absorbance spectra of ʟ-car-AgNP1 after adding Cd2+ and Pb2+ and all other metals at a concentration of 0.5 ppm

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

• Dimitra-Danai Varsou,
• Arkaprava Banerjee,
• Joyita Roy,
• Kunal Roy,
• Giannis Savvas,
• Haralambos Sarimveis,
• Ewelina Wyrzykowska,
• Mateusz Balicki,
• Tomasz Puzyn,
• Georgia Melagraki,
• Iseult Lynch and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 1536–1553, doi:10.3762/bjnano.15.121

• used for the NMs. In the case of Zr-doped CeO2 NMs (CexZryO2), the same density as for pure CeO2 NMs was considered to maintain consistency. It should be noted that the different working groups were free to enrich or transform the above-described dataset, as it is explained in the next sections, to

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• density of the aggregate in kg·m−3). A sketch of this workflow is shown in Figure 11. The decomposition of the workflow sketched in Figure 11 highlights the parallelism between the involved knowledge and instances of MAMBO classes. For example, we can identify the following: (i) The initial information

• MolecularAggregate class. (v) The computed property of the molecular aggregate (for example, the computed density) is an instance of the Property class. An example of the parallelism between the structural information on a molecule stored as a file and encoded in a standard format in the context of molecular

Polymer lipid hybrid nanoparticles for phytochemical delivery: challenges, progress, and future prospects

• Iqra Rahat,
• Pooja Yadav,
• Aditi Singhal,
• Mohammad Fareed,
• Jaganathan Raja Purushothaman,
• Mohammed Aslam,
• Raju Balaji,
• Sonali Patil-Shinde and
• Md. Rizwanullah

Beilstein J. Nanotechnol. 2024, 15, 1473–1497, doi:10.3762/bjnano.15.118

• biological fluids [51]. During the development of these nanocarriers, the concentration of cationic lipids for the inner core, density of the PEG chain on the outer layer, and molecular weight of the polymers are adjusted to modulate their physicochemical characteristics [52][53]. Polymer-caged liposomes As

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• , and cavities [1][2]. Experimental studies on Pd have shown that the defect density generally increases with grain size; in grains smaller than 30 nm, no defects were observed [3], suggesting that large defects (clusters and dislocations) do not exist in small nanoparticles. One possible explanation is

• effects led to a polymorphic phase change, transforming the high-density fcc structure to a low-density hexagonal close-packed crystallographic phase. The investigation of the radiation stability of nanocrystalline single-phase multicomponent alloys (NiFe, NiCoFe, and NiCoCr) using molecular dynamics

• phase [7]. In all cells, the grains undergo a phase transition from a pure high-density fcc phase to a mixture of fcc and bcc phases during prolonged irradiation. These simulations confirm that the phase transition occurs because of the ground-state energies of the compositions rather than the

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• ), and density functional theory (DFT) study suggests that the hydrogenation of graphene with atomic hydrogen leads to the formation of graphone [8]. The full hydrogenation of graphene (graphane) was experimentally obtained by Elias et al., and their TEM and Raman spectroscopy results evidence the

• of symmetrical strain [32]. However, when it underwent asymmetrical strain, the bandgap reached 0.486 eV (on applying strain parallel to the C–C bonds) and 0.170 eV (on applying strain perpendicular to the C–C bonds) at 12.2% and 7.3% strain, respectively [32]. Kerszberg et al. have used density

• detailed density functional theory calculations with dispersion correction and on-site Coulomb interaction (DFT(D) + U) to investigate CO2 activation on ψ-graphene and its hydrogenated forms for their application in the electrochemical conversion of CO2 [43]. Faghihnasiri et al. have performed DFT

Ion-induced surface reactions and deposition from Pt(CO)₂Cl₂ and Pt(CO)₂Br₂

• Mohammed K. Abdel-Rahman,
• Patrick M. Eckhert,
• Atul Chaudhary,
• Johnathon M. Johnson,
• Jo-Chi Yu,
• Lisa McElwee-White and
• D. Howard Fairbrother

Beilstein J. Nanotechnol. 2024, 15, 1427–1439, doi:10.3762/bjnano.15.115

• desorption, the Pt 4f peaks shift (2–3 eV) toward lower binding energy, which is indicative of an increase in electron density around the Pt center associated with Pt reduction from Pt(II) (B.E. = 74 eV) to a state closer to metallic (i.e., Pt(0); B.E. = 71 eV). Moreover, the rate of Pt(II) reduction is

• associated with the metal carbonyl decreases in intensity and shifts (1 eV) towards lower binding energy, an effect that can be attributed to an increase in the electron density around the metal center, as we have observed in previous studies [24][56][57][68]. The halogen peaks broaden somewhat, indicating a

Lithium niobate on insulator: an emerging nanophotonic crystal for optimized light control

• Midhun Murali,
• Amit Banerjee and
• Tanmoy Basu

Beilstein J. Nanotechnol. 2024, 15, 1415–1426, doi:10.3762/bjnano.15.114

• evolution of stored energy with a probe pulse. The study demonstrated superextensive charging dynamics, where the rise time decreases as the stored energy density increases. The DBRs in the structure play a crucial role in the experimental setup. Firstly, allowing for the confinement of the optical field

• approach takes the form Equation 8 [51]: where U(x) and S(x) are the quantities corresponding to the resultant electric field and phase, respectively. The power flow density across the structure also known as the Poynting vector S(x) is proportional to the square of new field intensity and the spatial

Nanotechnological approaches for efficient N2B delivery: from small-molecule drugs to biopharmaceuticals

• Selin Akpinar Adscheid,
• Akif E. Türeli,
• Nazende Günday-Türeli and
• Marc Schneider

Beilstein J. Nanotechnol. 2024, 15, 1400–1414, doi:10.3762/bjnano.15.113

• , most systemically administered drugs cannot reach the brain as a site of action. The BBB is reported to limit the passage of 98% of small-molecule drugs and almost all large-molecule therapeutics to the brain [15]. The high density of the intact barrier prevents an easy penetration of the barrier. The

Various CVD-grown ZnO nanostructures for nanodevices and interdisciplinary applications

• The-Long Phan,
• Le Viet Cuong,
• Vu Dinh Lam and
• Ngoc Toan Dang

Beilstein J. Nanotechnol. 2024, 15, 1390–1399, doi:10.3762/bjnano.15.112

• . Depending on the morphology and crystal quality, their photoluminescence spectra have only a strong UV emission associated with the exciton radiative recombination, or both UV and defect-related visible emissions with their relative intensity ratio varying with the excitation power density. The obtained

• wavelength of 325 nm, which were measured at wavelengths of 350–700 nm. In this investigation, the maximum excitation laser-power density (Io) was maintained at ≈170 kW/cm2, and filters were utilized to tune the excitation density on experimental samples [65]. Recorded results revealed two main features of

• -density increase would remarkably enhance the UV-emission intensity and cause a slight redshift and broadening of the UV line (due to the Coulomb interaction among carriers and exciton–exciton collision processes [67]), see Figure 8b. However, the PL spectra of the second group consist of both UV and

A biomimetic approach towards a universal slippery liquid infused surface coating

• Ryan A. Faase,
• Madeleine H. Hummel,
• AnneMarie V. Hasbrook,
• Andrew P. Carpenter and
• Joe E. Baio

Beilstein J. Nanotechnol. 2024, 15, 1376–1389, doi:10.3762/bjnano.15.111

• prothrombogenic coatings. Clot stability, quantified via crosslinking density measurements, provides insight into the ability of a clot to break down. Clots on biocompatible coatings should be less stable (larger fiber diameter and lower crosslinking density) compared to prothrombogenic surfaces. These assays

• Microscopy Sciences). Samples were sputter-coated with gold/palladium (Cressington 108A) and imaged on a scanning electron microscope (SEM) (FEI Quanta 600F). ImageJ was used to measure fiber diameter and clot density. Clot density was determined by drawing a line through the image and counting the number of

• fibrin generation time on glass. Samples were isolated from three distinct draws from each of two donors for a total sample size of 14 per sample per donor. Clot fiber diameter and crosslinking density measurements were taken from SEM micrographs. Representative SEM micrographs are shown in Figure 8

Green synthesis of carbon dot structures from Rheum Ribes and Schottky diode fabrication

• Muhammed Taha Durmus and
• Ebru Bozkurt

Beilstein J. Nanotechnol. 2024, 15, 1369–1375, doi:10.3762/bjnano.15.110

• refractive index of the solvent, and OD is the optical density at the excitation wavelength (λexc = 320 nm). The subscripts “s” and “r” refer to the sample and reference solutions, respectively. Quinine sulfate (Φf = 0.55 in 0.5 M H2SO4) was used as the reference compound [15]. According to this equation

Investigation of Hf/Ti bilayers for the development of transition-edge sensor microcalorimeters

• Victoria Y. Safonova,
• Anna V. Gordeeva,
• Anton V. Blagodatkin,
• Dmitry A. Pimanov,
• Anton A. Yablokov and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2024, 15, 1353–1361, doi:10.3762/bjnano.15.108

• generally also means a shorter thermal response time, allowing the detector to respond more quickly to small temperature changes. Second, the active area is reduced, which allows for a more efficient detection of a useful signal because of the higher energy density and, therefore, a higher signal-to-noise

• estimate the TES ampere–watt sensitivity, spectral density of various noise components, and energy resolution. The ampere–watt sensitivity of TES is represented as Here, LI is the DC gain, τ is the time constant in the absence of electrothermal feedback, τI is the time constant in the limit when the

• [20]: where NEP is the noise equivalent power. The NEP is equal to the ratio of the total noise power spectral density IN to the ampere–watt sensitivity SI(ω). The total noise is composed of four components, namely, phonon noise , Nyquist TES noise , Nyquist external circuit noise , and the readout

Nanoarchitectonics with cetrimonium bromide on metal nanoparticles for linker-free detection of toxic metal ions and catalytic degradation of 4-nitrophenol

• Akash Kumar and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 1312–1332, doi:10.3762/bjnano.15.106

• , we have studied their stability in commonly used 1 M solutions of sodium chloride and sodium hydroxide. The stability of as-prepared and centrifuged nanoparticles of CTAB-AgNS, CTAB-AuNS, CTAB-AuNR1, and CTAB-AuNR2 were evaluated. The optical density (OD) of all CTAB-capped nanoparticles was kept in

• the vicinity of 0.5 ± 0.1 and 1.0 ± 0.1. Aliquots of 1 M NaOH (volumes ranging between 5–50 μL) was added to the nanoparticle solutions. Also, CTAB-AgNS, CTAB-AuNS, CTAB-AuNR1, and CTAB-AuNR2 were added to 1 M NaCl solution while keeping the optical density of the nanoparticles constant at 0.5 and 1

• . Linker-free sensing of heavy metal ions National Institute of Standard and Technology grade metal standards (1000 ppm) of As3+, Al3+, Cd2+, Zn2+, Hg2+, Ni2+, Cu2+, Cr3+, Pb2+, Fe3+, and Co2+ were diluted to a concentration of 10 ppm. A uniform concentration of nanoparticles in terms of optical density

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• toxicity and highlight the potential of tannic acid for the synthesis and surface functionalization of graphene-based nanomaterials, offering insights into safer nanotechnology development. Keywords: biodistribution; density functional theory; ecotoxicity; molecular dynamics; surface interactions

• the TA conformations on the GO surface and to calculate the adsorption energy of TA with density functional theory (DFT). Most interactions between TA and GO occurred through the oxygenated defects in the middle of the sheet and TA oxygen functional groups, as shown in Figure 3. However, it is also

• provide information regarding how the loss or gain of electrons affects the spatial electronic density of the atoms [49][50], revealing the most reactive sites of the system. We applied Fukui functions to assess the most reactive sites of GO in its initial configuration and after evolution of the sheet

The role of a tantalum interlayer in enhancing the properties of Fe₃O₄ thin films

• Hai Dang Ngo,
• Vo Doan Thanh Truong,
• Van Qui Le,
• Hoai Phuong Pham and
• Thi Kim Hang Pham

Beilstein J. Nanotechnol. 2024, 15, 1253–1259, doi:10.3762/bjnano.15.101

• interlayer has an effect on the crystallization of the Fe3O4 film. XRD patterns provide further information about the structural properties of a material, such as lattice constant (a), dislocation density (δ), and microstrain (ε). Bragg’s law was used to calculate the d-spacing of the Fe3O4(311) and Fe3O4

• probability of occupying random dangling bonds from the amorphous substrate surface because it has the highest areal density [13][33]. In contrast, the small lattice mismatch between Fe3O4 thin film and MgO(100) substrate (≈0.3% [29]) results in the growth orientation controlled by the substrate and leads to

• larger lattice mismatch between the Fe3O4 thin film and the MgO layer compared to the Fe3O4 thin film and MgO substrate. In addition, the dislocation density was calculated by the following relation [31]: where D is the crystallite size, which can be found by using the Scherrer equation. The dislocation

Dual-functionalized architecture enables stable and tumor cell-specific SiO₂NPs in complex biological fluids

• Iris Renata Sousa Ribeiro,
• Raquel Frenedoso da Silva,
• Romênia Ramos Domingues,
• Adriana Franco Paes Leme and
• Mateus Borba Cardoso

Beilstein J. Nanotechnol. 2024, 15, 1238–1252, doi:10.3762/bjnano.15.100

• medium and kept in an atmosphere of 5% CO2, and 95% air at 37 °C in a humidified incubator. Subsequently, cells were seeded onto 96 well microplates at a density of 1 × 104 cells/well at a final volume of 200 μL and incubated for 24 h to obtain a subconfluent monolayer. Cells were exposed to SiO2NPs at

• -functionalized SiO2NPs at concentrations of 3.0 and 5.0 mg·mL–1 is the high particle concentration. The increase in NP concentration can reduce the density of proteins on the surface, exposing negative charges on the particles, which then interact with the red blood cells, leading to their rupture. Regarding

• highlight that the stabilizer group (ZW) contributed to the cell internalization process even without the addition of the folate group. This result aligns with existing literature, which suggests that the density and type of zwitterionic groups, as well as the charge of the NP, can influence the protein

Realizing active targeting in cancer nanomedicine with ultrasmall nanoparticles

• André F. Lima,
• Giselle Z. Justo and
• Alioscka A. Sousa

Beilstein J. Nanotechnol. 2024, 15, 1208–1226, doi:10.3762/bjnano.15.98

• potential for tumor accumulation though passive targeting [76]. Fortunately, strategies to slow down renal clearance and extend the blood half-life of usNPs for more efficient tumor uptake are feasible, including fine-tuning hydrodynamic diameter (HD) through surface chemistry [77], controlling core density

• human melanoma (M21) tumor-bearing mice [119]. The authors tested different cRGDY ligand numbers (6, 14 or 18) to understand how variations in ligand density impacted essential biological activities such as clearance, pharmacokinetics, and targeted tumor accumulation in M21 xenografts. It was observed

• ligands/receptors Chen et al. developed multifunctional C’ dot particles integrating encapsulated Cy5 dyes, stealth PEG layer, 89Zr radiolabels, and 25-kDa anti-HER2 scFv fragments (Figure 7A) [145]. The surface density of each functional group was precisely controlled to yield a final construct of 7.3 nm

A low-kiloelectronvolt focused ion beam strategy for processing low-thermal-conductance materials with nanoampere currents

• Annalena Wolff,
• Nico Klingner,
• William Thompson,
• Yinghong Zhou,
• Jinying Lin and
• Yin Xiao

Beilstein J. Nanotechnol. 2024, 15, 1197–1207, doi:10.3762/bjnano.15.97

• collagen: specific heat cp = 3540 J·kg−1·K−1, density ρ = 1079 kg·m−3, thermal conductivity k = 0.29 W·m−1·K−1, and thermal diffusivity α = 1.36 × 10−7 m2·s−1. The SRIM determined heat flux is later used as input parameter for the COMSOL simulations and the numerical modelling of the heat equation. COMSOL

• elements in the vicinity of the ion’s path based on the density, thermal conductivity, and specific heat of collagen. 3D numerical solving of the heat equation by the forward-time central-space method The time-dependent differential heat equation (Equation 2) was furthermore solved via a numerical

• results have been stored with millikelvin precision in timesteps of 0.1 ns and have been post processed with ImageJ [33]. The temperature rise was calculated according to the volume, density, and specific heat of collagen. FIB cross-sectioning: 5 keV gallium ions in collagen Multiple cross-sections (15 µm

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• chemistry at the density functional-based tight binding DFTB3 level. The results indicate that drug–fullerene complexes interact more with CXCR7 than isolated drugs. Specific binding sites were identified, with varying locations for each drug complex. Predictive models, developed using multiple linear

• to compare results obtained by DFTB3 with a conventional density functional theory approach. These findings promise to enhance breast cancer chemotherapy by leveraging fullerene-based drug nanocarriers. Keywords: breast cancer; CXCR7; drug nanocarriers; QSAR; Introduction Breast cancer is the most

• simplified molecular input line entry specification (SMILES) retrieved from Drugbank. Molecular mechanics and density functional-based tight binding (DFTB) with dispersion and solvation corrections were used to obtain the optimized structures of the molecules under study and to compute EHOMO, ELUMO, and ω as