Range Of Tenths Research Articles

Colloidal nanomedicines with prolonged release of chloroquine based on interactions with aromatic polymers after mixing two liquids: from in silico simulation of nanoparticle formation to efficient in-bench scale up

Nanomedicines containing the aromatic drug chloroquine and the polymer poly(sodium 4-styrenesulfonate) have been theoretically designed and experimentally synthesized following the simple mixture of two aqueous solutions containing the drug and the polymer, respectively. Theoretical calculations show higher binding energy between both the aromatic polymer and chloroquine, and a higher tendency to release water from their hydration spheres, as compared to the binding between the drug and the aliphatic polymer poly(sodium vinyl sulfonate). MD simulations show the spontaneous formation of stable structures of 10 nm of average diameter, even combining short polymer chains, highly diluted reactants, and short reaction time (in the range of µs). Rapid mixture of the liquids in a stopped flow equipment shows nanoparticle formation in the range of tenths of seconds. Equilibration studies in the range of minutes evidence spheroidal nanoparticles with almost quantitative association efficiency, 48.6 % of drug loading, size of 170 – 410 nm, low polydispersity (PdI = 0.25 – 0.47), and negative zeta potential (-18 – −45 mV). They provide drug release for 30 days, and are stable to NaCl exposure, pH gradient, several temperature values, and long-term storage. Furthermore, we demonstrate scaling up of the nanomedicine production upon increasing the reaction volume. Our studies demonstrate that these highly loaded drug nanoparticles are based on the occurrence of site-specific short-range interactions between the drug and the aromatic excipient such as π-stacking. In the absence of the aromatic group in the polymer, weak interactions and unstable formulations are evidenced, both theoretically and experimentally. The combination of the selected theoretical and experimental tools could promote the efficient production of drug / polyelectrolyte formulations with therapeutical applications. The chosen components could be considered as potential medicines or as model components to design, develop, characterize, and scale up medicines comprising other combinations of drugs and polymers.

Dramatic Electrochemical Tuning of the Plasmonic Spectrum of a Metal Nanoparticle on a Mirror

Enhancement of electric fields in the nanometric gap between plasmonic nanostructures is widely exploited for sensing, enhanced spectroscopies and photochemistry. Plasmonic properties of nanostructures with ultrathin gaps, such as nanoparticles (NPs) positioned on a flat metal surface (a mirror), have attracted much attention in recent years [1]. We studied the effect of electrochemical control on the plasmonic properties of single Au and Ag NPs on a mirror. We found that the coupled plasmonic resonance could be reversibly tuned over a range of tenths of nanometers, more than an order of magnitude higher than expected based just on capacitive charging of the NPs.Our experimental system consisted of single Au or Ag NPs (50 nm – 100 nm) adsorbed on a self-assembled monolayer (SAM) of either polyelectrolytes, cysteamine (CEA) or ethanedithiol (EDT) deposited on an atomically flat 100nm thick Au electrode prepared by template stripping. The NPs were either bare (prepared by H2 reduction) or citrate-stabilized and the system was immersed in a basic solution.Coupling to the mirror electrode resulted in the appearance of several bands in the plasmonic spectrum of individual NPs, as measured by dark-field microspectroscopy (Fig. 1a), and the lowest-energy band could be attributed to the coupled plasmon. Variation of the electrode potential generated a giant, though reversi shift of the spectrum. A plot of the peak position of the coupled plasmon band displayed an S-shaped, phase-transition like behavior (Fig. 1b).This remarkable result could not be observed with individual NPs deposited on non-metallic surfaces, and can therefore be attributed to a dramatic modulation of the coupling between the particles and the mirror with electrode potential.Figure 1. Scattering spectra (a) and variation of the spectral position of the coupled plasmon peak (b) of bare AuNP (ca. 60 nm) on CEA/Au electrode. Inset in (a): Scheme of NP on the mirror.

Aluminium deep drawing with additive manufacturing polymer punches: analysis of performance in small batch production

In this research the authors tested the performance of polymer punches, filled with short carbon fibres, produced with fused filament fabrication technology for aluminium sheet deep drawing. An experimental campaign was designed to investigate the geometry accuracy of 99th produced cup and the punches wear mechanism. Results demonstrated that polymer punches are subjected to elastic and plastic deformation that affects cup radius and depth. However, the tolerance comparison with cup produced by conventional steel tools is in a range of tenth of micron; consequently, these punches can withstand the small batch or customised production of one hundred parts.

Measurement report: Variability in the composition of biogenic volatile organic compounds in a Southeastern US forest and their role in atmospheric reactivity

Abstract. Despite the significant contribution of biogenic volatile organic compounds (BVOCs) to organic aerosol formation and ozone production and loss, there are few long-term, year-round, ongoing measurements of their volume mixing ratios and quantification of their impacts on atmospheric reactivity. To address this gap, we present 1 year of hourly measurements of chemically resolved BVOCs between 15 September 2019 and 15 September 2020, collected at a research tower in Central Virginia in a mixed forest representative of ecosystems in the Southeastern US. Mixing ratios of isoprene, isoprene oxidation products, monoterpenes, and sesquiterpenes are described and examined for their impact on the hydroxy radical (OH), ozone, and nitrate reactivity. Mixing ratios of isoprene range from negligible in the winter to typical summertime 24 h averages of 4–6 ppb, while monoterpenes have more stable mixing ratios in the range of tenths of a part per billion up to ∼2 ppb year-round. Sesquiterpenes are typically observed at mixing ratios of <10 ppt, but this represents a lower bound in their abundance. In the growing season, isoprene dominates OH reactivity but is less important for ozone and nitrate reactivity. Monoterpenes are the most important BVOCs for ozone and nitrate reactivity throughout the year and for OH reactivity outside of the growing season. To better understand the impact of this compound class on OH, ozone, and nitrate reactivity, the role of individual monoterpenes is examined. Despite the dominant contribution of α-pinene to total monoterpene mass, the average reaction rate of the monoterpene mixture with atmospheric oxidants is between 25 % and 30 % faster than α-pinene due to the contribution of more reactive but less abundant compounds. A majority of reactivity comes from α-pinene and limonene (the most significant low-mixing-ratio, high-reactivity isomer), highlighting the importance of both mixing ratio and structure in assessing atmospheric impacts of emissions.

Synthesis and characterization of Na2Ti6O13 and Na2Ti6O13/Na2Ti3O7 sodium titanates with nanorod-like structure as negative electrode materials for sodium-ion batteries

In this work, we report microwave assisted hydrothermal synthesis of monoclinic sodium titanates with either tunnel or with mixed tunnel/layered structure. Single phase Na2Ti6O13 and mixed phase Na2Ti6O13/Na2Ti3O7 titanates were studied by electrochemical measurements with cyclic voltammetry, impedance spectroscopy and galvanostatic cycling. SEM images revealed that all the synthesized materials consist of rods with widths in the range of tenths to hundreds nanometers. XRD analysis was used for determination of the phase composition and crystallite size.It was shown that mixed phase electrode material reveals higher capacity and wider active voltage range but has also lower cycling stability. The insertion potential of layered titanate Na2Ti3O7 is much lower than in the case of Na2Ti6O9 and the specific capacity of mixed titanate in the first cycle is double the capacity of pure Na2Ti6O9. Although presence of layered titanate contributed to high specific capacity in early cycling, it allowed a considerable decrease in specific capacity at higher numbers of cycles.

Thermodynamics of the relativistic Fermi gas in [formula omitted] dimensions

The influence of spatial dimensionality and particle–antiparticle pair production on the thermodynamic properties of the relativistic Fermi gas, at finite chemical potential, is studied. Resembling a “phase transition”, qualitatively different behaviors of the thermodynamic susceptibilities, namely the isothermal compressibility and the specific heat, are markedly observed at different temperature regimes as function of the system dimensionality and of the rest mass of the particles. A minimum in the temperature dependence of the isothermal compressibility marks a characteristic temperature, in the range of tenths of the Fermi temperature, at which the system transit from a “normal” phase, to a phase where the gas compressibility grows as a power law of the temperature.

Modeling Timbre Similarity of Short Music Clips.

There is evidence from a number of recent studies that most listeners are able to extract information related to song identity, emotion, or genre from music excerpts with durations in the range of tenths of seconds. Because of these very short durations, timbre as a multifaceted auditory attribute appears as a plausible candidate for the type of features that listeners make use of when processing short music excerpts. However, the importance of timbre in listening tasks that involve short excerpts has not yet been demonstrated empirically. Hence, the goal of this study was to develop a method that allows to explore to what degree similarity judgments of short music clips can be modeled with low-level acoustic features related to timbre. We utilized the similarity data from two large samples of participants: Sample I was obtained via an online survey, used 16 clips of 400 ms length, and contained responses of 137,339 participants. Sample II was collected in a lab environment, used 16 clips of 800 ms length, and contained responses from 648 participants. Our model used two sets of audio features which included commonly used timbre descriptors and the well-known Mel-frequency cepstral coefficients as well as their temporal derivates. In order to predict pairwise similarities, the resulting distances between clips in terms of their audio features were used as predictor variables with partial least-squares regression. We found that a sparse selection of three to seven features from both descriptor sets—mainly encoding the coarse shape of the spectrum as well as spectrotemporal variability—best predicted similarities across the two sets of sounds. Notably, the inclusion of non-acoustic predictors of musical genre and record release date allowed much better generalization performance and explained up to 50% of shared variance (R2) between observations and model predictions. Overall, the results of this study empirically demonstrate that both acoustic features related to timbre as well as higher level categorical features such as musical genre play a major role in the perception of short music clips.

Dynamics of solid alanine by means of nuclear magnetic resonance relaxometry.

1H nuclear magnetic resonance relaxometry was applied to investigate the dynamics of l-alanine in the solid phase (powder). The experimental studies were carried out in a very broad frequency range, covering four orders of magnitude-from 4 kHz to 40 MHz (referring to the 1H resonance frequency) in order to probe motional processes of much different time scales by a single experiment. To get access to the dynamics of different proton groups of alanine, the 1H spin-lattice relaxation measurements were performed for non-deuterated and partially deuterated alanine. The experiments were carried out in the temperature range of 293 K-370 K (non-deuterated alanine) and 318 K-370 K (partially deuterated alanine). As a result of a thorough theoretical analysis of the extensive set of experimental results, three motional processes occurring on different time scales are identified and quantitatively described. The slowest process occurs on a time scale of μs and it is attributed to the collective dynamics of a 3D hydrogen bond network of alanine, while the intermediate, attributed to the dynamics of the NH3 group, corresponds to the range of tenths of ns. The fast process describes the rotation of the CH3 group.

Nanosilica Activated High Volume Fly Ash Concrete: Effects on Selected Properties

By volume, there is no other material used as much as concrete. Its mechanical properties, durability and favorable price makes concrete the perfect construction material. In last few decades, we are seeing a growing trend of partial Portland cement’s replacement with secondary raw materials, most commonly with fly ash. So-called high volume fly ash (HVFA) concretes usually contains over 50% of it. While HVFA concrete’s long-term properties and price are improved over the classical one, its early age properties are often affected negatively. Here, a highly reactive pozzolans enters the scene. Materials like microsilica and metakaolin are known to accelerate concrete’s strength development and improve early age characteristics. In this paper, nanosilica is used for this purpose. These SiO2 nanoparticles possesses a much higher surface area and thus reactivity. Three mixtures with 0, 40 a 60% portland cement’s replacement with fly ash were prepared and tested with and without addition of small amount of nanosilica. Effects on compressive strength, static and dynamic moduli of elasticity and resistivity against water pressure were observed. Results clearly demonstrates that even with dosage in the range of tenths of percent, nanosilica can significantly improve concrete’s properties.

Prediction of fatty acid content in sheep milk by Mid-Infrared spectrometry with a selection of wavelengths by Genetic Algorithms

Sheep breeding is one of the most widespread activities in Sardinia (Italy), and milk produced here is of crucial economic importance for the region. In order to make the milk payment system used in Sardinia more rewarding to the quality of milk, we developed Partial Least Square regression models to predict the concentration of the major fatty acids (measured with a GC-FID reference method) from the Mid-Infrared spectra of hundreds of Sardinian sheep milk samples collected in the period 2011–2013. Genetic Algorithms were used in order to select the most informative spectral subsets and therefore reduce the complexity of the model and in many cases also reduce the prediction error. Models obtained had a good predictive ability, with errors in the range of tenths of a gram of fatty acid on Kg of milk, and an acceptable precision for an immediate introduction on sheep milk payment in Sardinia.

Thermal Diffusion Controlled Ignition of Hypergolic Gel Propellants

The present study proposes a simple theoretical model for the hypergolic ignition of gel propellants. The model assumes that the ignition process is governed by the time it takes for the heat wave produced by the reaction to diffuse through the whole droplet, which is described by the classical conduction time constant. The proposed model is based on a prior work by F. A. Williams and is further developed. The results obtained exhibit realistic ignition times in the range of tenths of milliseconds that are in close agreement to those obtained in various experimental works.

Capillary electrophoresis as a production tool for asymmetric microhybrids

The site selective electrodeposition of silver metal onto a conducting object such as carbon microtubes (CMTs) in an electrolytic solution could be achieved by means of bipolar electrochemistry. Two half reactions are simultaneously carried out at both extremities of the CMT, which act as a bipolar electrode. The thermodynamic threshold value of the process, which consists in metal electroreduction and concomitant water oxidation is directly related to the length of CMT. That is the reason why, when scaling down the methodology to microscale objects, electric fields in the range of tenths of kilovolts per meter are necessary. In that context, a CE apparatus provides a convenient experimental platform to achieve in a straightforward manner such experimental conditions. We exemplify this methodology with the efficient and quick electroreduction of Ag⁺ on CMTs from a low-concentration aqueous electrolytic solution during the migration across a fused capillary. CE allows applying safely a large enough electric field (typically ∼30 kV/m) for the successful modification of 15 to 20 μm-long substrates. The corresponding hybrid materials have been characterized by optical microscopy as well as SEM and energy-dispersive X-ray spectroscopy.

Estimating CO2 Fluxes Along Leaky Wellbores

Summary Large-scale geological storage of carbon dioxide (CO2) is likely to bring CO2 plumes into contact with a large number of existing wellbores. The flux of CO2 along a leaking wellbore requires a model of fluid properties and of transport along the leakage pathway. Knowing the range of effective permeability of faulty cement is essential for estimating the risk of CO2 leakage. The central premise of this paper is that the leakage pathway in wells that exhibit sustained casing pressure (SCP) is analogous to the rate-limiting part of the leakage pathway in any wellbore that CO2 might encounter. Thus, field observations of SCP can be used to estimate transport properties of a CO2-leakage pathway. Uncertainty in the estimate can be reduced by accounting for constraints from well-construction geometry and from physical considerations. We then describe a simple CO2-leakage model. The model accounts for variation in CO2 properties along the leakage path and allows the path to terminate in an unconfined (constant-pressure) exit. The latter assumption provides a worst-case leakage flux. By use of pathway permeabilities consistent with observations in SCP wells, we obtain a range of CO2 fluxes for the cases of buoyancy-driven (post-injection) and pressure-driven (during injection) leakage. Assuming the frequency distribution is representative of SCP wells, we observe that in leakage pathways corresponding to the slow but nonnegligible buildup of casing pressure (several psi/D), the effective permeability of the leakage path is in the range of microdarcies to hundreds of microdarcies, and the corresponding CO2 fluxes are comparable with naturally occurring background fluxes observed at the ground surface. In pathways corresponding to intermediate and fast buildup rate of casing pressure (tens to hundreds of psi/D), the effective permeability is in the range of tenths to tens of millidarcies, and the CO2 fluxes are comparable with surface flux measurements at the Illinois basin and at the natural seep at Crystal Geyser (Utah). In pathways corresponding to very fast buildup rate (thousands of psi/D), the effective permeability is from tens to hundreds of millidarcies and the CO2 fluxes are up to three orders of magnitude higher than those measured at Crystal Geyser.

Capacity of a Diffusion-Based Molecular Communication System With Channel Memory and Molecular Noise

Molecular Communication (MC) is a communication paradigm based on the exchange of molecules. The implicit biocompatibility and nanoscale feasibility of MC make it a promising communication technology for nanonetworks. This paper provides a closed-form expression for the information capacity of an MC system based on the free diffusion of molecules, which is of primary importance to understand the performance of the MC paradigm. Unlike previous contributions, the provided capacity expression is independent from any coding scheme and takes into account the two main effects of the diffusion channel: the memory and the molecular noise. For this, the diffusion is decomposed into two processes, namely, the Fick's diffusion and the particle location displacement, which are analyzed as a cascade of two separate systems. The Fick's diffusion captures solely the channel memory, while the particle location displacement isolates the molecular noise. The MC capacity expression is obtained by combining the two systems as function of the diffusion coefficient, the temperature, the transmitter-receiver distance, the bandwidth of the transmitted signal, and the average transmitted power. Numerical results show that a few kilobits per second can be reached within a distance range of tenth of micrometer and for an average transmitted power around 1 pW.

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

Modeling atomic and molecular systems requires computation-intensive quantum mechanical methods such as, but not limited to, density functional theory [R. A. Friesner, Proc. Natl. Acad. Sci. USA, 102 (2005), pp. 6648–6653]. These methods have been successful in predicting various properties of chemical systems at atomistic scales. Due to the inherent nonlocality of quantum mechanics, the scalability of these methods ranges from O($N^3$) to O($N^7$) depending on the method used and approximations involved. This significantly limits the size of simulated systems to a few thousand atoms, even on large scale parallel platforms. On the other hand, classical approximations of quantum systems, although computationally (relatively) easy to implement, yield simpler models that lack essential chemical properties such as reactivity and charge transfer. The recent work of van Duin et al. [J. Phys. Chem. A, 105 (2001), pp. 9396–9409] overcomes the limitations of nonreactive classical molecular dynamics (MD) approximations by carefully incorporating limited nonlocality (to mimic quantum behavior) through an empirical bond order potential. This reactive classical MD method, called ReaxFF, achieves essential quantum properties, while retaining the computational simplicity of classical MD, to a large extent. Implementation of reactive force fields presents significant algorithmic challenges. Since these methods model bond breaking and formation, efficient implementations must rely on complex dynamic data structures. Charge transfer in these methods is accomplished by minimizing electrostatic energy through charge equilibration. This requires the solution of large linear systems ($10^8$ degrees of freedom and beyond) with shielded electrostatic kernels at each time-step. Individual time-steps are themselves typically in the range of tenths of femtoseconds, requiring optimizations within and across time-steps to scale simulations to nanoseconds and beyond, where interesting phenomena may be observed. In this paper, we present implementation details of sPuReMD (serial Purdue reactive molecular dynamics program), a unique reactive classical MD code. We describe various data structures, and the charge equilibration solver at the core of the simulation engine. This Krylov subspace solver relies on a preconditioner based on incomplete LU factorization with thresholds (ILUT), specially targeted to our application. We comprehensively validate the performance and accuracy of sPuReMD on a variety of hydrocarbon systems. In particular, we show excellent per-time-step time, linear time scaling in system size, and a low memory footprint. sPuReMD is a freely distributed software with GPL and is currently being used to model diverse systems ranging from oxidative stress in biomembranes to strain relaxation in Si-Ge nanorods.

Fabrication of Silicon Carbide Micropillar Arrays from Polycarbosilanes

Periodic patterns of silicon carbide (SiC) micropillars of 18 μm in length and 2 μm in diameter with a hexagonal morphology and an areal number density of micropillars of 6 × 104 mm−2 were fabricated from a mixture of two different polycarbosilane ceramic precursors. The polycarbosilanes (PCS) were molded into polydimethylsiloxane (PDMS) micromolds processed from a silicon wafer master. After cross-linking between 200° and 400°C, debonding from the elastomeric PDMS mold yielded freestanding structures of PCS micropillars. Due to the low stiffness of cross-linked PCS (E∼2.5 GPa), surface adhesion forces might result in the deformation of the micropillars into ordered domains. The PCS micropillar arrays were pyrolyzed in inert atmosphere at 900° and 1500°C to yield amorphous and nanocrystalline SiC (β-SiC) with crystallite sizes in the range of tenths of micrometers, respectively. The formation of domains due to instability of micropillars with a high aspect ratio might be of specific interest for electrical engineering and catalytic applications.

SU‐FF‐T‐397: Positioning Recommendations for Parallel‐Plate Ionization Chambers in Clinical Electron Beams According to Different Dosimetry Protocols ‐ a Monte Carlo Study for Three Different Chamber Types

Purpose: Current dosimetry protocols recommend the use of plane‐parallel ionization chambers for the dosimetry of clinical electron beams. Regarding the allowance for the non‐water equivalence of the entrance window and therefore the exact positioning of the parallel‐plate chambers, the recommendations given in these protocols are not unique, resulting in positioning deviations in the range of tenth of millimeter. Method and Materials: The dose and the spectral fluences inside the active volume of three parallel‐plate chamber types (Roos‐, Advanced‐ Markus‐ and NACP‐chamber) were calculated in a water phantom in the reference depth zRef and the half‐value depth R50 for three electron energies (6, 11 and 21 MeV) using the EGSnrc Monte Carlo code. From these results the perturbation correction pwall was calculated as pwall = Dcav/Ddet where Ddet is the dose inside the active volume of the chamber and Dcav the dose inside the air cavity with walls entirely made of water. To inspect the consequences of the different positioning recommendations given in the dosimetry protocols (AAPM TG‐51, IAEA TRS‐398, DIN 6800‐2), the chamber's reference point was shifted by an amount Δz to fulfill the recommendations given in the different protocols. Results: Although the recommended shifts Δz are in the range of tenth of millimeters only, the spectral fluence inside the active volume of the chambers changed strongly with Δz. At the depth zref these spectral fluence changes had no impact on pwall. For all chambers its numerical value is larger than 1, the recommended value given in all protocols. Contrary, at the depth R50 the different positioning recommendations resulted in deviations of pwall up to 15%. Conclusion: The different positioning recommendations have no impact on the results of dose measurements at the clinical relevant depth zref. The resulting deviations in pwall at the depth R50may be of academic interest.

Microfluxgate sensors for high frequency and low power applications

Low cost and low power consumption are key factors to the spreading of microsystems into the everyday life tools. Fluxgate magnetometer systems still request such an improvement. This paper presents compact thin film microfluxgate sensors working in the range of tenths of kHz to tenths of MHz which exhibit improved factor of merit (FOM) in the high frequency range when the sensor size is reduced. The architecture is based on interlaced excitation and detection solenoid coils wounded around two rectangular cores made of thin film soft magnetic sputtered NiFe permalloy material. Measurement axis and magnetic hard axis are along core length. These thin film sensors also proved to be working in a wide range of excitation currents since deep saturation is not requested thanks to a highly nonlinear hysteresis loop. Excitation currents as low as 6mA lead to still linear output response. Devices with monolayer cores were measured up to 20MHz. Laminated cores were measured up to 73MHz. Frequency response higher than 100MHz is achieved when magnetostatic coupling occurs between laminated layers. The power consumption can be monitored at system level to adjust the sensor sensitivity within a range of 0.5 to more than 220V/T.

Illicit drugs, a novel group of environmental contaminants

It is now well established that residues from therapeutic drugs consumed by humans can end up, through the sewage system, in the surface water of populated areas. Given that the global production of major illicit drugs is comparable to that of widely used pharmaceuticals, we tested for the presence of drugs of abuse (cocaine, opioids, amphetamines and cannabis derivatives), some related opioid pharmaceuticals (codeine and methadone) and/or their metabolites in Italian and British surface waters. Having identified residues of all major drugs of abuse in raw and treated urban wastewater, we now measured their levels in several rivers and lakes by a selective multi-residue assay based on liquid chromatography-tandem mass spectrometry. Recoveries in surface water were generally higher than 80%, with overall variability of the method lower than 10%. LODs were generally lower than 0.2 ng/L, and LOQs were lower than 0.6 ng/L, with few exceptions. Many of the tested substances were found in both rivers and lakes, at concentrations ranging from high pg/L to high ng/L, with loads in rivers in the range of tenths to hundreds of grams per day. Our data indicate that residues of drugs of abuse have become widespread surface water contaminants in populated areas. Since most of these residues still have potent pharmacological activities, their presence in the aquatic environment may have potential implications for human health and wildlife.

From Modeling to Medicinal Chemistry: Automatic Generation of Two‐Dimensional Complex Diagrams

As a result of the increasing application of structure-based drug design, the visualization of protein-ligand complexes has become an important feature in medicinal chemistry. The large number of experimentally resolved complex structures and the further development of computer-aided methods like docking or de novo design establishes new possibilities in this field. During lead finding and optimization, a manual investigation of many complexes and their interaction patterns is typically performed. We present an algorithm that automatically generates 2D-protein-ligand diagrams as a possible solution for a transparent visualization of the contact partners in a complex and as a support for scientists in the evaluation of structure-based design results. Running the software on representative test data sets, it generates collision free layouts for approximately 76% of the cases in the range of tenths of a second per complex. The success rate for complexes with ligands which have a molecular weight <500 Da is 87%.