Pitfalls of the Martini Model

R.A. thanks The Netherlands Organisation for Scientific Research NWO (Graduate Programme Advanced Materials, No. 022.005.006) for financial support. S.T. thanks the European Commission for financial support via a Marie Skłodowska-Curie Actions Individual Fellowship (MicroMod-PSII, grant agreement 748895).The computational and conceptual simplifications realized by coarse-grain (CG) models make them a ubiquitous tool in the current computational modeling landscape. Building block based CG models, such as the Martini model, possess the key advantage of allowing for a broad range of applications without the need to reparametrize the force field each time. However, there are certain inherent limitations to this approach, which we investigate in detail in this work. We first study the consequences of the absence of specific cross Lennard-Jones parameters between different particle sizes. We show that this lack may lead to artificially high free energy barriers in dimerization profiles. We then look at the effect of deviating too far from the standard bonded parameters, both in terms of solute partitioning behavior and solvent properties. Moreover, we show that too weak bonded force constants entail the risk of artificially inducing clustering, which has to be taken into account when designing elastic network models for proteins. These results have implications for the current use of the Martini CG model and provide clear directions for the reparametrization of the Martini model. Moreover, our findings are generally relevant for the parametrization of any other building block based force field.publishersversionpublishe

Acerca de uma leitura geopolítica das relações entre Portugal e o Atlântico

O artigo pretende traçar uma breve perspectiva geopolítica da relação entre Portugal e o oceano Atlântico. Essa relação, embora sempre presente e importante, variou ao longo da nossa histó- ria. O autor, depois de tentar sumariamente caracterizar essas variações, analisa simplificadamente aquela relação no actual contexto do sistema global das relações internacionais. Dessa análise retira argumentos para afirmar que na ligação com o Atlântico poderão de novo ser encontradas as soluções mais adequadas para os nossos actuais problemas do desenvolvimento e da afirmação internacional, através da possível e desejável futura assumpção por Portugal de um papel de entreposto de importantes fluxos nas relações transatlânticas, em que as luso-brasileiras e as com a CPLP deverão desempenhar um papel centra

Facial onset sensory and motor neuronopathy: new cases, cognitive changes and pathophysiology

Purpose of review To improve our clinical understanding of facial onset sensory and motor neuronopathy (FOSMN). Recent findings We identified 29 new cases and 71 literature cases, resulting in a cohort of 100 patients with FOSMN. During follow-up, cognitive and behavioral changes became apparent in 8 patients, suggesting that changes within the spectrum of frontotemporal dementia (FTD) are a part of the natural history of FOSMN. Another new finding was chorea, seen in 6 cases. Despite reports of autoantibodies, there is no consistent evidence to suggest an autoimmune pathogenesis. Four of 6 autopsies had TAR DNA-binding protein (TDP) 43 pathology. Seven cases had genetic mutations associated with neurodegenerative diseases. Summary FOSMN is a rare disease with a highly characteristic onset and pattern of disease progression involving initial sensory disturbances, followed by bulbar weakness with a cranial to caudal spread of pathology. Although not conclusive, the balance of evidence suggests that FOSMN is most likely to be a TDP-43 proteinopathy within the amyotrophic lateral sclerosis–FTD spectrum

Climate seasonality limits leaf carbon assimilation and wood productivity in tropical forests

The seasonal climate drivers of the carbon cycle in tropical forests remain poorly known, although these forests account for more carbon assimilation and storage than any other terrestrial ecosystem. Based on a unique combination of seasonal pan-tropical data sets from 89 experimental sites (68 include aboveground wood productivity measurements and 35 litter productivity measurements), their associated canopy photosynthetic capacity (enhanced vegetation index, EVI) and climate, we ask how carbon assimilation and aboveground allocation are related to climate seasonality in tropical forests and how they interact in the seasonal carbon cycle. We found that canopy photosynthetic capacity seasonality responds positively to precipitation when rainfall is < 2000ĝ€-mmĝ€-yrĝ'1 (water-limited forests) and to radiation otherwise (light-limited forests). On the other hand, independent of climate limitations, wood productivity and litterfall are driven by seasonal variation in precipitation and evapotranspiration, respectively. Consequently, light-limited forests present an asynchronism between canopy photosynthetic capacity and wood productivity. First-order control by precipitation likely indicates a decrease in tropical forest productivity in a drier climate in water-limited forest, and in current light-limited forest with future rainfall < 2000ĝ€-mmĝ€-yrĝ'1. Author(s) 2016.Fil: Wagner, Fabien H.. Instituto Nacional de Pesquisas Espaciais; BrasilFil: Hérault, Bruno. Ecologie Des Forets de Guyane; BrasilFil: Bonal, Damien. Institut National de la Recherche Agronomique; FranciaFil: Stahl, Clment. Universiteit Antwerp; BélgicaFil: Anderson, Liana O.. National Center For Monitoring And Early Warning Of Natural Disasters; BrasilFil: Baker, Timothy R.. University Of Leeds; Reino UnidoFil: Sebastian Becker, Gabriel. Universidad de Hohenheim; AlemaniaFil: Beeckman, Hans. Royal Museum For Central Africa; BélgicaFil: Boanerges Souza, Danilo. Ministério da Ciência, Tecnologia, Inovações. Instituto Nacional de Pesquisas da Amazônia; BrasilFil: Cesar Botosso, Paulo. Ministerio da Agricultura Pecuaria e Abastecimento de Brasil. Empresa Brasileira de Pesquisa Agropecuaria; BrasilFil: Bowman, David M. J. S.. University of Tasmania; AustraliaFil: Bräuning, Achim. Universitat Erlangen-Nuremberg; AlemaniaFil: Brede, Benjamin. Wageningen University And Research Centre; Países BajosFil: Irving Brown, Foster. Universidade Federal Do Acre; BrasilFil: Julio Camarero, Jesus. Instituto Boliviano de Investigacion Forestal Bolivia; BoliviaFil: Camargo, Plnio Barbosa. Universidade de Sao Paulo; BrasilFil: Cardoso, Fernanda C.G.. Universidade Federal do Paraná; BrasilFil: Carvalho, Fabrcio Alvim. Universidade Federal de Juiz de Fora; BrasilFil: Castro, Wendeson. Universidade Federal Do Acre; BrasilFil: Koloski Chagas, Rubens. Universidade de Sao Paulo; BrasilFil: Chave, Jrome. Centre National de la Recherche Scientifique; FranciaFil: Chidumayo, Emmanuel N.. University Of Zambia; ZambiaFil: Clark, Deborah A.. University Of Missouri-st. Louis; Estados UnidosFil: Regina Capellotto Costa, Flavia. Ministério da Ciência, Tecnologia, Inovações. Instituto Nacional de Pesquisas da Amazônia; BrasilFil: Couralet, Camille. Royal Museum For Central Africa; BélgicaFil: Henrique Da Silva Mauricio, Paulo. Universidade Federal Do Acre; BrasilFil: Dalitz, Helmut. Universidad de Hohenheim; AlemaniaFil: Resende De Castro, Vinicius. Universidade Federal de Vicosa; BrasilFil: Milani, Jaanan Eloisa De Freitas. Universidade Federal do Paraná; BrasilFil: Roig Junent, Fidel Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto Argentino de Nivología, Glaciología y Ciencias Ambientales. Museo de Historia Natural de San Rafael - Ianigla | Provincia de Mendoza. Instituto Argentino de Nivología, Glaciología y Ciencias Ambientales. Museo de Historia Natural de San Rafael - Ianigla | Universidad Nacional de Cuyo. Instituto Argentino de Nivología, Glaciología y Ciencias Ambientales. Museo de Historia Natural de San Rafael - Ianigla; Argentin