Quality Assessment and Circularity Potential of Recovery Systems for Household Plastic Waste

Plastic recycling is promoted in the transition toward a circular economy and a closed plastic loop, typically using mass‐based recycling targets. Plastic from household waste (HHW) is contaminated and heterogeneous, and recycled plastic from HHW often has a limited application range, due to reduced quality. To correctly assess the ability to close plastic loops via recycling, both plastic quantities and qualities need to be evaluated. This study defines a circularity potential representing the ability of a recovery system to close material loops assuming steady‐state market conditions. Based on an average plastic waste composition including impurities, 84 recovery scenarios representing a wide range of sorting schemes, source‐separation efficiencies, and material recovery facility (MRF) configurations and performances were assessed. The qualities of the recovered fractions were assessed based on contamination and the circularity potential calculated for each scenario in a European context. Across all scenarios, 17% to 100% of the generated plastic mass could be recovered, with higher source‐separation and MRF efficiencies leading to higher recovery. Including quality, however, at best 55% of the generated plastic was suitable for recycling due to contamination. Source‐separation, a high number of target fractions, and efficient MRF recovery were found to be critical. The circularity potential illustrated that less than 42% of the plastic loop can be closed with current technology and raw material demands. Hence, Europe is still far from able to close the plastic loop. When transitioning toward a circular economy, the focus should be on limiting impurities and losses through product design, technology improvement, and more targeted plastic waste management.     

Application of Markov Chain Model to Calculate the Average Number of Times of Use of a Material in Society. An Allocation Methodology for Open-Loop Recycling. Part 1: Methodology Development (7 pp)

- Preamble. In this series of two papers, a methodology to calculate the average number of times a material is used in a society from cradle to grave is presented and applied to allocation of environmental impact of virgin material. Part 1 focuses on methodology development and shows how the methodology works with hypothetical examples of material flows. Part 2 presents case studies for steel recycling in Japan, in which the methodology is applied and allocation of environmental impact of virgin steel is conducted. - Abstract Goal, Scope and Background. It has been recognized that LCA has a limitation in assessing open cycle recycling of materials because of inevitable subjective judgments in setting system boundary. According with the enforcement of recycling laws, there has been a rapid increase in recycling ratio of materials at the end-of-life of products in many industrialized countries. So, materials' life cycle is getting more complicated, which makes it difficult to quantify the environmental impacts of materials used in a product in an appropriate way. The purpose of this paper is to develop a methodology to calculate the average number of times a material is used in a society from cradle to grave. The method developed in this paper derives the average number of times material is used; this value could be used for allocation of environmental burdens of virgin material as well as an indicator for assessing the state of material use in a certain year, based on material flow of material in that year. Main Features Our methodology is based on Markov chain model using matrix-based numerical analysis. A major feature of this method is that it creates transition probability matrices for a material from the way in which the material is produced, consumed, and recycled, making it possible to simply elicit indicators that assess the status of material use in products in society. Our methodology could be an alternative method to derive the average number of times material is used, which could be used for allocation of environmental burdens of virgin material. Results and Discussions The methodology was applied to hypothetical examples of material flows, in which a virgin material was produced and used in products, recycled and finally landfilled. In some cases, closed loop and open loop recycling of materials existed. The transition probability matrix was created for each material flow, and how many times a virgin material is used in products until all of the elements are ultimately landfilled. Conclusions This methodology is applicable to a complicated material flow if the status of residence of a material and its flow in a society can be figured out. All the necessary data are the amount of virgin material production, amount of the material used in products, recycling rate of the material at the end of life of each product, the amount of scrap of the material that are used for products. In Part 2 of this paper, case studies for steel were conducted.     

A Spatial Analysis of Loop Closing Among Recycling,Remanufacturing, and Waste Treatment Firms in Texas

Industrial ecology has emerged as a key strategy for improving environmental conditions. A central element of industrial ecology is the concept of closing the loop in material use (cycling) by directing used material and products (wastes) back to production processes. This article examines the issue of geographic scale and loop closing for heterogeneous wastes through an analysis of the location and materials flows of a set of recycling, remanufacturing, recycling manufacturing, and waste treatment (RRWT) firms in Texas. The results suggest that there is no preferable scale at which loop closing should be organized. RRWT firms are ubiquitous and operate successfully throughout the settlement hierarchy. The cycling boundaries of RRWT firms are dependent primarily upon how and where their products are redirected to production processes rather than the firm's location in the settlement hierarchy. In other words, loop closing is dominated by the spatial economic logic of the transactions of the firm involved. These results suggest that we cannot assign loop closing to any particular spatial scale a priori nor can we conceive of closing the loop via RRWT firms in terms of monolithic networks bounded in space or place with internal material flows.     

Protein loop modeling by using fragment assembly and analytical loop closure

Protein loops are often involved in important biological functions such as molecular recognition, signal transduction, or enzymatic action. The three dimensional structures of loops can provide essential information for understanding molecular mechanisms behind protein functions. In this article, we develop a novel method for protein loop modeling, where the loop conformations are generated by fragment assembly and analytical loop closure. The fragment assembly method reduces the conformational space drastically, and the analytical loop closure method finds the geometrically consistent loop conformations efficiently. We also derive an analytic formula for the gradient of any analytical function of dihedral angles in the space of closed loops. The gradient can be used to optimize various restraints derived from experiments or databases, for example restraints for preferential interactions between specific residues or for preferred backbone angles. We demonstrate that the current loop modeling method outperforms previous methods that employ residue‐based torsion angle maps or different loop closure strategies when tested on two sets of loop targets of lengths ranging from 4 to 12. Proteins 2010. © 2010 Wiley‐Liss, Inc.     

Accurate and efficient loop selections by the DFIRE-based all-atom statistical potential

The conformations of loops are determined by the water-mediated interactions between amino acid residues. Energy functions that describe the interactions can be derived either from physical principles (physical-based energy function) or statistical analysis of known protein structures (knowledge-based statistical potentials). It is commonly believed that statistical potentials are appropriate for coarse-grained representation of proteins but are not as accurate as physical-based potentials when atomic resolution is required. Several recent applications of physical-based energy functions to loop selections appear to support this view. In this article, we apply a recently developed DFIRE-based statistical potential to three different loop decoy sets (RAPPER, Jacobson, and Forrest-Woolf sets). Together with a rotamer library for side-chain optimization, the performance of DFIRE-based potential in the RAPPER decoy set (385 loop targets) is comparable to that of AMBER/GBSA for short loops (two to eight residues). The DFIRE is more accurate for longer loops (9 to 12 residues). Similar trend is observed when comparing DFIRE with another physical-based OPLS/SGB-NP energy function in the large Jacobson decoy set (788 loop targets). In the Forrest-Woolf decoy set for the loops of membrane proteins, the DFIRE potential performs substantially better than the combination of the CHARMM force field with several solvation models. The results suggest that a single-term DFIRE-statistical energy function can provide an accurate loop prediction at a fraction of computing cost required for more complicate physical-based energy functions. A Web server for academic users is established for loop selection at the softwares/services section of the Web site http://theory.med.buffalo.edu/.     

Structural studies of the streptavidin binding loop.

The streptavidin-biotin complex provides the basis for many important biotechnological applications and is an interesting model system for studying high-affinity protein-ligand interactions. We report here crystallographic studies elucidating the conformation of the flexible binding loop of streptavidin (residues 45 to 52) in the unbound and bound forms. The crystal structures of unbound streptavidin have been determined in two monoclinic crystal forms. The binding loop generally adopts an open conformation in the unbound species. In one subunit of one crystal form, the flexible loop adopts the closed conformation and an analysis of packing interactions suggests that protein-protein contacts stabilize the closed loop conformation. In the other crystal form all loops adopt an open conformation. Co-crystallization of streptavidin and biotin resulted in two additional, different crystal forms, with ligand bound in all four binding sites of the first crystal form and biotin bound in only two subunits in a second. The major change associated with binding of biotin is the closure of the surface loop incorporating residues 45 to 52. Residues 49 to 52 display a 3(10) helical conformation in unbound subunits of our structures as opposed to the disordered loops observed in other structure determinations of streptavidin. In addition, the open conformation is stabilized by a beta-sheet hydrogen bond between residues 45 and 52, which cannot occur in the closed conformation. The 3(10) helix is observed in nearly all unbound subunits of both the co-crystallized and ligand-free structures. An analysis of the temperature factors of the binding loop regions suggests that the mobility of the closed loops in the complexed structures is lower than in the open loops of the ligand-free structures. The two biotin bound subunits in the tetramer found in the MONO-b1 crystal form are those that contribute Trp 120 across their respective binding pockets, suggesting a structural link between these binding sites in the tetramer. However, there are no obvious signatures of binding site communication observed upon ligand binding, such as quaternary structure changes or shifts in the region of Trp 120. These studies demonstrate that while crystallographic packing interactions can stabilize both the open and closed forms of the flexible loop, in their absence the loop is open in the unbound state and closed in the presence of biotin. If present in solution, the helical structure in the open loop conformation could moderate the entropic penalty associated with biotin binding by contributing an order-to-disorder component to the loop closure.     

Common student misconceptions in exercise physiology and biochemistry

The present study represents a preliminary investigation designed to identify common misconceptions in students' understanding of physiological and biochemical topics within the academic domain of sport and exercise sciences. A specifically designed misconception inventory (consisting of 10 multiple-choice questions) was administered to a cohort of level 1, 2, and 3 undergraduate students enrolled in physiology and biochemistry-related modules of the BSc Sport Science degree at the authors' institute. Of the 10 misconceptions proposed by the authors, 9 misconceptions were confirmed. Of these nine misconceptions, only one misconception appeared to have been alleviated by the current teaching strategy employed during the progression from level 1 to 3 study. The remaining eight misconceptions prevailed throughout the course of the degree program, suggesting that students enter and leave university with the same misconceptions in certain areas of exercise physiology and biochemistry. The possible origins of these misconceptions are discussed, as are potential teaching strategies to prevent and/or remediate them for future years.     

Toward sustainable climate change adaptation

Industrial ecology (IE) has made great contributions to climate change mitigation research, in terms of its systems thinking and solid methodologies such as life cycle assessment, material flow analysis, and environmentally extended input–output analysis. However, its potential contribution to climate change adaptation is unclear. Adaptation has become increasingly urgent in a continuously changing climate, especially in developing countries, which are projected to bear the brunt of climate‐change‐related damages. On the basis of a brief review of climate change impacts and adaptation literature, we suggest that IE can play an important role in the following two aspects. First, with the emphasis on a systems perspective, IE can help us determine how climate change interacts with our socio‐economic system and how the interactions may aggravate (or moderate) its direct impacts or whether they may shift burden to other environmental impacts. Second, IE methodologies can help us quantify the direct and indirect environmental impacts of adaptation activities, identify mitigation opportunities, and achieve sustainable adaptation. Further, we find that substantial investment is needed to increase the resilience of infrastructure (e.g., transport, energy, and water supply) and agriculture in developing countries. Because these sectors are also the main drivers of environmental degradation, how to achieve sustainable climate‐resilient infrastructure and agriculture in developing countries deserves special attention in future IE studies. Overall, IE thinking and methodologies have great potential to contribute to climate change adaptation research and policy questions, and exploring this growing field will, in turn, inspire IE development.     

In Pursuit of Closed‐Loop Supply Chains for Critical Materials: An Exploratory Study in the Green Energy Sector

A closed‐loop supply chain (CLSC) is considered not only an important solution for ensuring sustainable exploitation of materials, but also a promising strategy for securing long‐term availability of materials. The latter is especially highlighted in the materials criticality discourse. Critical raw materials (CRMs), being exposed to supply disruptions, create an uncertain operational environment for many industries, particularly for green energy technologies that employ multiple CRMs. However, recycling rates of CRMs are very low and engagement of companies in CLSC for CRM is limited. This study examines factors influencing CLSC for CRM development in photovoltaic panels and wind turbine technologies. The aim is to analyze how the factors manifest themselves in different companies along the supply chain and to identify enabling and bottleneck conditions for implementation of CLSC for CRM. The novelty of the study is twofold: the focus on material rather than product flows, and examination of factors from a multiactor perspective. The evidence obtained suggests that the manufacturing companies and reverse supply‐chain operators engaged in the study take different perspectives (product vs. material) regarding development of CLSC for CRM and thus emphasize different factors. The findings underline the need for interactions between supply‐chain actors, a sound competitive environment for recycling processes, and investment in technologies and infrastructure development if CLSC for CRM is to be developed. The paper provides implications for practitioners and policy makers for implementation of CLSC for CRM, and suggests prospects for further research.     

Combining industrial ecology tools to assess potential greenhouse gas reductions of a circular economy: Method development and application to Switzerland

Industrial ecology (IE) methodologies, such as input/output or material flow analysis and life cycle assessment (LCA), are often used for the environmental evaluation of circular economy strategies. Up to now, an approach that utilizes these methods in a systematic, integrated framework for a holistic assessment of a geographic region's sustainable circular economy potential has been lacking. The approach developed in this study (IE4CE approach) combines IE methodologies to determine the environmental impact mitigation potential of circular economy strategies for a defined geographic region. The approach foresees five steps. First, input/output analysis helps identify sectors with high environmental impacts. Second, a refined analysis is conducted using material flow and LCA. In step 3, circular strategies are used for scenario design and evaluated in step 4. In step 5, the assessment results are compiled and compared across sectors. The approach was applied to a case study of Switzerland, analyzing 8 sectors and more than 30 scenarios in depth. Carbon capture and storage (CCS) from waste incineration, biogas and cement production, food waste prevention in households, hospitality and production, and the increased recycling of plastics had the highest mitigation potential. Most of the scenarios do not influence each other. One exception is the CCS scenarios: waste avoidance scenarios decrease the reduction potential of CCS. A combination of scenarios from different sectors, including their impact on the CCS scenario potential, led to an environmental impact mitigation potential of 11.9 Mt CO₂-eq for 2050, which equals 14% of Switzerland's current consumption-based impacts.     

Industrial Recycling Networks as Starting Points for Broader Sustainability‐Oriented Cooperation?

Closing loops by intercompany recycling of by‐products is a core theme of industrial ecology (IE). This article considers whether industrial recycling networks or industrial symbiosis projects can be used as a starting point for much broader intercompany cooperation for sustainable development. Evidence presented is based on the results of an empirical investigation of the recycling network Styria in Austria, the recycling network Oldenburger Münsterland in Germany, and the manufacturing sector in Austria. Statistical analysis shows that the percentage of by‐products that are passed on to other companies for recycling purposes is not higher in member companies of the recycling networks than in the other companies of the manufacturing sector in Austria. In terms of cooperation, the relationships with the respective recycling partners are found to be very similar to regular customer relations. Furthermore, the companies of the recycling networks remain unaware of the network to which they belong. Instead, one of the main findings of this study is that intercompany recycling activities are regarded by the company representatives as bilateral market transactions, not as collaborative network activities. This has potentially significant implications for the use of industrial symbiosis networks as starting points for sustainability networks with broader cooperation toward sustainability. The findings raise interesting questions as to whether such broader cooperation might result from a conscious planning process or might emerge largely spontaneously as part of normal market coordination. In any case, intercompany recycling is clearly considered to be a very important field of collaborative action for sustainability in industry.     

Use of Incinerator Bottom Ash for Frit Production

This article presents the results of an experimental activity aimed at investigating the technical feasibility and the environmental performance of using municipal solid waste incineration bottom ash to produce glass frit for ceramic glaze (glaze frit). The process includes an industrial pretreatment of bottom ash that renders the material suitable for use in glaze frit production and allows recovery of aluminum and iron. The environmental performance of this treatment option is assessed with the life cycle assessment (LCA) methodology. The goal of the LCA study is to assess and compare the environmental impacts of two scenarios of end of life of bottom ash from municipal solid waste incineration (MSWI): landfill disposal (conventional scenario) and bottom ash recovery for glaze frit production (innovative scenario). The main results of the laboratory tests, industrial simulations, and LCA study are presented and discussed, and the environmental advantages of recycling versus landfill disposal are highlighted.     

Classification of common functional loops of kinase super-families

A structural classification of loops has been obtained from a set of 141 protein structures classified as kinases. A total of 1813 loops was classified into 133 subclasses (9 betabeta(links), 15 betabeta(hairpins), 31 alpha-alpha, 46 alpha-beta and 32 beta-alpha). Functional information and specific features relating subclasses and function were included in the classification. Functional loops such as the P-loop (shared by different folds) or the Gly-rich-loop, among others, were classified into structural motifs. As a result, a common mechanism of catalysis and substrate binding was proved for most kinases. Additionally, the multiple-alignment of loop sequences made within each subclass was shown to be useful for comparative modeling of kinase loops. The classification is summarized in a kinase loop database located at http://sbi.imim.es/archki.     

Misconceptions in biology: a meta-synthesis study of research, 2000–2014

Abstract

Teachers need to be aware of biology misconceptions in their classrooms and how to address them. In response, researchers and science educators have suggested and examined effective practices to prevent and ameliorate misconceptions. An extensive review of the literature gives researchers and educators insights into trends, practices, and gaps in the misconceptions research and helps decide which issues to address and why. The current study shares how researchers in Turkey conduct a content analysis of published misconception research in Turkey by using a form. The analysis resulted in a meta-synthesis (thematic content analysis) that inventoried and compared the purposes, research methods, data collection instruments, and findings of the selected publications. Biology educators in other regions of the world can inform their practice by using this instrument and research methods to learn about trends and patterns in misconception research. Researchers will gain insights into effective methods that have been used to examine misconceptions and will be able to identify biology misconceptions that have been under-investigated and need further analysis.     

Protein loop closure using orientational restraints from NMR data

Protein loops often play important roles in biological functions. Modeling loops accurately is crucial to determining the functional specificity of a protein. Despite the recent progress in loop prediction approaches, which led to a number of algorithms over the past decade, few rigorous algorithmic approaches exist to model protein loops using global orientational restraints, such as those obtained from residual dipolar coupling (RDC) data in solution nuclear magnetic resonance (NMR) spectroscopy. In this article, we present a novel, sparse data, RDC‐based algorithm, which exploits the mathematical interplay between RDC‐derived sphero‐conics and protein kinematics, and formulates the loop structure determination problem as a system of low‐degree polynomial equations that can be solved exactly, in closed‐form. The polynomial roots, which encode the candidate conformations, are searched systematically, using provable pruning strategies that triage the vast majority of conformations, to enumerate or prune all possible loop conformations consistent with the data; therefore, completeness is ensured. Results on experimental RDC datasets for four proteins, including human ubiquitin, FF2, DinI, and GB3, demonstrate that our algorithm can compute loops with higher accuracy, a three‐ to six‐fold improvement in backbone RMSD, versus those obtained by traditional structure determination protocols on the same data. Excellent results were also obtained on synthetic RDC datasets for protein loops of length 4, 8, and 12 used in previous studies. These results suggest that our algorithm can be successfully applied to determine protein loop conformations, and hence, will be useful in high‐resolution protein backbone structure determination, including loops, from sparse NMR data. Proteins 2012. © 2011 Wiley Periodicals, Inc.     

Application of LCA as a decision-making tool for waste management systems

Aim, Scope and Background  When materials are recycled they are made available for use for several future life cycles and can therefore replace virgin material more than just once. In order to analyse the optimal waste management system for a given material, the authors have analysed the material flows in a life cycle perspective. It is important to distinguish this approach for material flow analysis for a given material from life cycle analysis of products. A product life cycle analysis analyses the product system from cradle to grave, but uses some form of allocation in order to separate the life cycle of one product from another in cases where component materials are recycled. This paper does not address allocation of burdens between different product systems, but rather focuses on methodology for decision making for waste management systems where the optimal waste management system for a given material is analysed. The focus here is the flow of the given material from cradle (raw material extraction) to grave (the material, or its inherent energy, is no longer available for use). The limitation on the number of times materials can be recycled is set by either the recycling rate, or the technical properties of the recycled material. Main Features  This article describes a mathematical geometric progression approach that can be used to expand the system boundaries and allow for recycling a given number of times. Case studies for polyethylene and paperboard are used to illustrate the importance of including these aspects when part of the Goal and Scope for the LCA study is to identify which waste management treatment options are best for a given material. The results and discussion examine the different conclusions that can be reached about which waste management option is most environmentally beneficial when the higher burdens and benefits of recycling several times are taken into account. Results  In order to assess the complete picture of the burdens and benefits arising from recycling the system boundaries must be expanded to allow for recycling many times. A mathematical geometric progression approach manages to take into account the higher burdens and benefits arising from recycling several times. If one compares different waste management systems, e.g. energy recovery with recycling, without expanding the system to include the complete effects of material recycling one can reach a different conclusion about which waste management option is preferred. Conclusions  When the purpose of the study is to compare different waste management options, it is important that the system boundaries are expanded in order to include several recycling loops where this is a physical reality. The equations given in this article can be used to include these recycling loops. The error introduced by not expanding the system boundaries can be significant. This error can be large enough to change the conclusions of a comparative study, such that material recycling followed by incineration is a much better option than waste incineration directly. Recommendations and Outlook  When comparing waste management solutions, where material recycling is a feasible option, it is important to include the relevant number of recycling loops to ensure that the benefits of material recycling are not underestimated. The methodology presented in this article should be used in future comparative studies for strategic decision-making for waste management. The approach should not be used for LCAs for product systems without due care, as this could lead to double counting of the benefits of recycling (depending on the goal and scope of the analysis). For materials where the material cycle is more of a closed loop and one cannot truly say that recycled materials replace virgin materials, a more sophisticated approach will be required, taking into account the fact that recycled materials will only replace a certain proportion of virgin materials.     

Amino‐acid composition after loop deletion drives domain swapping

Rational engineering of a protein to enable domain swapping requires an understanding of the sequence, structural and energetic factors that favor the domain‐swapped oligomer over the monomer. While it is known that the deletion of loops between β‐strands can promote domain swapping, the spliced sequence at the position of the loop deletion is thought to have a minimal role to play in such domain swapping. Here, two loop‐deletion mutants of the non‐domain‐swapping protein monellin, frame‐shifted by a single residue, were designed. Although the spliced sequence in the two mutants differed by only one residue at the site of the deletion, only one of them (YEIKG) promoted domain swapping. The mutant containing the spliced sequence YENKG was entirely monomeric. This new understanding that the domain swapping propensity after loop deletion may depend critically on the chemical composition of the shortened loop will facilitate the rational design of domain swapping.     

Antibodies as a model system for comparative model refinement

Predicting the conformations of loops is a critical aspect of protein comparative (homology) modeling. Despite considerable advances in developing loop prediction algorithms, refining loops in homology models remains challenging. In this work, we use antibodies as a model system to investigate strategies for more robustly predicting loop conformations when the protein model contains errors in the conformations of side chains and protein backbone surrounding the loop in question. Specifically, our test system consists of partial models of antibodies in which the “scaffold” (i.e., the portion other than the complementarity determining region, CDR, loops) retains native backbone conformation, whereas the CDR loops are predicted using a combination of knowledge‐based modeling (H1, H2, L1, L2, and L3) and ab initio loop prediction (H3). H3 is the most variable of the CDRs. Using a previously published method, a test set of 10 shorter H3 loops (5–7 residues) are predicted to an average backbone (N? Cα? C? O) RMSD of 2.7 Å while 11 longer loops (8–9 residues) are predicted to 5.1 Å, thus recapitulating the difficulties in refining loops in models. By contrast, in control calculations predicting the same loops in crystal structures, the same method reconstructs the loops to an average of 0.5 and 1.4 Å for the shorter and longer loops, respectively. We modify the loop prediction method to improve the ability to sample near‐native loop conformations in the models, primarily by reducing the sensitivity of the sampling to the loop surroundings, and allowing the other CDR loops to optimize with the H3 loop. The new method improves the average accuracy significantly to 1.3 Å RMSD and 3.1 Å RMSD for the shorter and longer loops, respectively. Finally, we present results predicting 8–10 residue loops within complete comparative models of five nonantibody proteins. While anecdotal, these mixed, full‐model results suggest our approach is a promising step toward more accurately predicting loops in homology models. Furthermore, while significant challenges remain, our method is a potentially useful tool for predicting antibody structures based on a known Fv scaffold. Proteins 2010. © 2010 Wiley‐Liss, Inc.     

Impact of bulge loop size on DNA triplet repeat domains: Implications for DNA repair and expansion

Repetitive DNA sequences exhibit complex structural and energy landscapes, populated by metastable, noncanonical states, that favor expansion and deletion events correlated with disease phenotypes. To probe the origins of such genotype–phenotype linkages, we report the impact of sequence and repeat number on properties of (CNG) repeat bulge loops. We find the stability of duplexes with a repeat bulge loop is controlled by two opposing effects; a loop junction‐dependent destabilization of the underlying double helix, and a self‐structure dependent stabilization of the repeat bulge loop. For small bulge loops, destabilization of the underlying double helix overwhelms any favorable contribution from loop self‐structure. As bulge loop size increases, the stabilizing loop structure contribution dominates. The role of sequence on repeat loop stability can be understood in terms of its impact on the opposing influences of junction formation and loop structure. The nature of the bulge loop affects the thermodynamics of these two contributions differently, resulting in unique differences in repeat size‐dependent minima in the overall enthalpy, entropy, and free energy changes. Our results define factors that control repeat bulge loop formation; knowledge required to understand how this helix imperfection is linked to DNA expansion, deletion, and disease phenotypes. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 1–12, 2014.     

Loopholes and missing links in protein modeling

This paper provides an unbiased comparison of four commercially available programs for loop sampling, Prime, Modeler, ICM, and Sybyl, each of which uses a different modeling protocol. The study assesses the quality of results and examines the relative strengths and weaknesses of each method. The set of loops to be modeled varied in length from 4-12 amino acids. The approaches used for loop modeling can be classified into two methodologies: ab initio loop generation (Modeler and Prime) and database searches (Sybyl and ICM). Comparison of the modeled loops to the native structures was used to determine the accuracy of each method. All of the protocols returned similar results for short loop lengths (four to six residues), but as loop length increased, the quality of the results varied among the programs. Prime generated loops with RMSDs <2.5 A for loops up to 10 residues, while the other three methods met the 2.5 A criteria at seven-residue loops. Additionally, the ability of the software to utilize disulfide bonds and X-ray crystal packing influenced the quality of the results. In the final analysis, the top-ranking loop from each program was rarely the loop with the lowest RMSD with respect to the native template, revealing a weakness in all programs to correctly rank the modeled loops.