Microsolvation of NO3 -: Structural exploration and bonding analysis

Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural diversity previously unnoticed in the scientific literature for the [NO3(H2O)n]−, n = 1–6 clusters. Two types of interactions are at play in stabilizing the clusters: traditional water to water and charge assisted nitrate to water hydrogen bonds (HBs). The formal negative charge on oxygen atoms in nitrate strengthens hydrogen bonding among water molecules. There is outstanding agreement between available experimental data (sequential hydration enthalpies, IR spectra, and vertical detachment energies) and the corresponding expectation values obtained from our structures. Each PES is heavily populated in the vicinities of the corresponding global minimum with multiple structures contributing to the experimental properties. The last two statements, in conjunction with results from other works (see for example Phys. Chem. Chem. Phys. 2014, 16, 19241) place a warning on the generalized and naive practice of assigning experimental observations to individual structures

Minimización del riesgo de extinción mediante el rescate genético

According to the genetic rescue hypothesis, immigrants can improve population persistence through their genetic contribution alone. We investigate the potential for such rescue using small, inbred laboratory populations of the bean beetle (Callosobruchus maculatus). We ask how many migrants per generation (MPG) are needed to minimize the genetic component of extinction risk. During Phase 1, population size was made to fluctuate between 6 and 60 (for 10 generations). During this phase, we manipulated the number of MPG, replacing 0, 1, 3, or 5 females every generation with immigrant females. During Phase 2, we simply set an upper limit on population size (.10). Compared with the 0–MPG treatment, the other treatments were equivalently effective at improving reproductive success and reducing extinction risk. A single MPG was sufficient for genetic rescue, apparently because effective migration rate was inflated dramatically during generations when population size was small. An analysis of quasi–extinction suggests that replicate populations in the 1–MPG treatment benefited from initial purging of inbreeding depression. Populations in this treatment performed so well apparently because they received the dual benefit of purging followed by genetic infusion. Our results suggest the need for further evaluation of alternative schemes for genetic rescue.Según la hipótesis del rescate genético, los inmigrantes pueden mejorar la persistencia de una población mediante su contribución genética. Hemos investigado el potencial de un rescate de este tipo, utilizando pequeñas poblaciones endogámicas de laboratorio del gorgojo del haba Callosobruchus maculatus. Nos preguntamos cuántos migrantes por generación (MPG) son necesarios para minimizar el componente genético del riesgo de extinción. Durante la Fase 1, se hizo fluctuar el tamaño de la población entre 6 y 60 (durante 10 generaciones). En dicha fase manipulamos el número de MPGs, reemplazando 0, 1, 3, o 5 hembras nativas por hembras inmigrantes en cada generación. Durante la Fase 2, nos limitamos a poner un límite superior al tamaño de la población (.10). Comparados con el tratamiento de 0–MPG, los otros tratamientos resultaron ser igualmente efectivos en la mejora del éxito reproductivo y la reducción del riesgo de extinción. Un único MPG era suficiente para el rescate genético, aparentemente debido a que la tasa de migración efectiva quedaba espectacularmente sobredimensionada durante generaciones, cuando el tamaño de la población era pequeño. Un análisis de cuasi–extinción sugiere que las poblaciones replicadas durante el tratamiento 1–MPG se beneficiaron de un saneamiento inicial por la disminución de la endogamia. Aparentemente, las poblaciones de este tratamiento se comportaron tan bien debido a que recibieron el doble beneficio del saneamiento seguido de la inyección genética. Nuestros resultados sugieren la necesidad de posteriores evaluaciones del rescate genético mediante esquemas alternativos

Send more data: a systematic review of mathematical models of antimicrobial resistance

Abstract Background Antimicrobial resistance is a global health problem that demands all possible means to control it. Mathematical modelling is a valuable tool for understanding the mechanisms of AMR development and spread, and can help us to investigate and propose novel control strategies. However, it is of vital importance that mathematical models have a broad utility, which can be assured if good modelling practice is followed. Objective The objective of this study was to provide a comprehensive systematic review of published models of AMR development and spread. Furthermore, the study aimed to identify gaps in the knowledge required to develop useful models. Methods The review comprised a comprehensive literature search with 38 selected studies. Information was extracted from the selected papers using an adaptation of previously published frameworks, and was evaluated using the TRACE good modelling practice guidelines. Results None of the selected papers fulfilled the TRACE guidelines. We recommend that future mathematical models should: a) model the biological processes mechanistically, b) incorporate uncertainty and variability in the system using stochastic modelling, c) include a sensitivity analysis and model external and internal validation. Conclusion Many mathematical models of AMR development and spread exist. There is still a lack of knowledge about antimicrobial resistance, which restricts the development of useful mathematical models

Fall Term

As the complexity of our society and computational resources increases, so does the complexity of the problems that we approach using evolutionary search techniques. There are recent approaches to deal with the problem of scaling evolutionary methods to cope with highly complex difficult problems. Many of these approaches are biologically inspired and share an underlying principle: a problem representation based on basic representational building blocks that interact and self-organize into complex functions or designs. The ob-servation from the central dogma of molecular biology that proteins are the basic building blocks of life and the recent advances in proteomics on analysis of structure, function and in-teraction of entire protein complements, lead us to propose a unifying framework of thought for these approaches: the proteomics approach. This thesis propose to investigate whether the self-organization of protein analogous structures at the representation level can increase the degree of complexity and “novelty ” of solutions obtainable using evolutionary search techniques. In order to do so, we identify two fundamental aspects of this transition: (1) proteins interact in a three dimensional medium analogous to a multiset; and (2) protein

Minimizing extinction risk through genetic rescue

According to the genetic rescue hypothesis, immigrants can improve population persistence through their genetic contribution alone. We investigate the potential for such rescue using small, inbred laboratory populations of the bean beetle (Callosobruchus maculatus). We ask how many migrants per generation (MPG) are needed to minimize the genetic component of extinction risk. During Phase 1, population size was made to fluctuate between 6 and 60 (for 10 generations). During this phase, we manipulated the number of MPG, replacing 0, 1, 3, or 5 females every generation with immigrant females. During Phase 2, we simply set an upper limit on population size (.10). Compared with the 0-MPG treatment, the other treatments were equivalently effective at improving reproductive success and reducing extinction risk. A single MPG was sufficient for genetic rescue, apparently because effective migration rate was inflated dramatically during generations when population size was small. An analysis of quasi-extinction suggests that replicate populations in the 1-MPG treatment benefited from initial purging of inbreeding depression. Populations in this treatment performed so well apparently because they received the dual benefit of purging followed by genetic infusion. Our results suggest the need for further evaluation of alternative schemes for genetic rescue

Minimizing extinction risk through genetic rescue

Abstract Minimizing extinction risk through genetic rescue.-According to the genetic rescue hypothesis, immigrants can improve population persistence through their genetic contribution alone. We investigate the potential for such rescue using small, inbred laboratory populations of the bean beetle (Callosobruchus maculatus). We ask how many migrants per generation (MPG) are needed to minimize the genetic component of extinction risk. During Phase 1, population size was made to fluctuate between 6 and 60 (for 10 generations). During this phase, we manipulated the number of MPG, replacing 0, 1, 3, or 5 females every generation with immigrant females. During Phase 2, we simply set an upper limit on population size (.10). Compared with the 0-MPG treatment, the other treatments were equivalently effective at improving reproductive success and reducing extinction risk. A single MPG was sufficient for genetic rescue, apparently because effective migration rate was inflated dramatically during generations when population size was small. An analysis of quasi-extinction suggests that replicate populations in the 1-MPG treatment benefited from initial purging of inbreeding depression. Populations in this treatment performed so well apparently because they received the dual benefit of purging followed by genetic infusion. Our results suggest the need for further evaluation of alternative schemes for genetic rescue. Key words: Extinction risk, Founder events, Genetic rescue, Inbreeding. Resumen Minimización del riesgo de extinción mediante el rescate genético.-Según la hipótesis del rescate genético, los inmigrantes pueden mejorar la persistencia de una población mediante su contribución genética. Hemos investigado el potencial de un rescate de este tipo, utilizando pequeñas poblaciones endogámicas de laboratorio del gorgojo del haba Callosobruchus maculatus. Nos preguntamos cuántos migrantes por generación (MPG) son necesarios para minimizar el componente genético del riesgo de extinción. Durante la Fase 1, se hizo fluctuar el tamaño de la población entre 6 y 60 (durante 10 generaciones). En dicha fase manipulamos el número de MPGs, reemplazando 0, 1, 3, o 5 hembras nativas por hembras inmigrantes en cada generación. Durante la Fase 2, nos limitamos a poner un límite superior al tamaño de la población (.10). Comparados con el tratamiento de 0-MPG, los otros tratamientos resultaron ser igualmente efectivos en la mejora del éxito reproductivo y la reducción del riesgo de extinción. Un único MPG era suficiente para el rescate genético, aparentemente debido a que la tasa de migración efectiva quedaba espectacularmente sobredimensionada durante generaciones, cuando el tamaño de la población era pequeño. Un análisis de cuasi-extinción sugiere que las poblaciones replicadas durante el tratamiento 1-MPG se beneficiaron de un saneamiento inicial por la disminución de la endogamia. Aparentemente, las poblaciones de este tratamiento se comportaron tan bien debido a que recibieron el doble beneficio del saneamiento seguido de la inyección genética. Nuestros resultados sugieren la necesidad de posteriores evaluaciones del rescate genético mediante esquemas alternativos. Palabras clave: Riesgo de extinción, Acontecimientos de hundimiento, Rescate genético, Endogamia

Comparison of stochastic and random models for bacterial resistance

In this study, a mathematical model of bacterial resistance considering the immune system response and antibiotic therapy is examined under random conditions. A random model consisting of random differential equations is obtained by using the existing deterministic model. Similarly, stochastic effect terms are added to the deterministic model to form a stochastic model consisting of stochastic differential equations. The results from the random and stochastic models are also compared with the results of the deterministic model to investigate the behavior of the model components under random conditions.[Merdan, Mehmet] Gumushane Univ, Dept Math Engn, Gumushane, Turkey; [Bekiryazici, Zafer] Recep Tayyip Erdogan Univ, Dept Math, TR-53100 Rize, Turkey; [Kesemen, Tulay] Karadeniz Tech Univ, Dept Math, Trabzon, Turkey; [Khaniyev, Tahir] TOBB Univ Econ & Technol, Dept Ind Engn, Ankara, Turke