Results 11 to 20 of about 265,587 (266)
Energy Landscapes for Electronic Structure [PDF]
Journal of Chemical Theory and Computation, 2020 Orbital-optimized multiple self-consistent-field (SCF) solutions are increasingly being interpreted as mean-field approximations of diabatic or excited electronic states. However, surprisingly little is known about the topology of the electronic energy landscape from which these multiple solutions emerge.
Burton, Hugh GA, Wales, David J
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Structural Landscapes in Geometrically Frustrated Smectics [PDF]
Physical Review Letters, 2021 A phenomenological free energy model is proposed to describe the behavior of smectic liquid crystals, an intermediate phase that exhibits orientational order and layering at the molecular scale. Advantageous properties render the functional amenable to numerical simulation.
Jingmin Xia +3 more
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Structural landscapes of PPI interfaces
Briefings in Bioinformatics, 2022 AbstractProteins are capable of highly specific interactions and are responsible for a wide range of functions, making them attractive in the pursuit of new therapeutic options. Previous studies focusing on overall geometry of protein–protein interfaces, however, concluded that PPI interfaces were generally flat.
Carlos H. M. Rodrigues +3 more
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The diverse structural landscape of quadruplexes [PDF]
FEBS Letters, 2019 G‐quadruplexes are secondary structures formed in G‐rich sequences in DNA and RNA. Considerable research over the past three decades has led to in‐depth insight into these unusual structures in DNA. Since the more recent exploration into RNA G‐quadruplexes, such structures have demonstrated their in cellulo existence, function and roles in pathology ...
Helen L. Lightfoot +3 more
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Structure and Power: an emerging landscape
Fundamenta Informaticae, 2022 In this paper, we give an overview of some recent work on applying tools from category theory in finite model theory, descriptive complexity, constraint satisfaction, and combinatorics. The motivations for this work come from Computer Science, but there may also be something of interest for model theorists and other logicians.
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Land, 2022 The global degradation of wetlands is increasing their susceptibility to invasions, which is greatly determined by a niche overlap between native and invasive species.
Marc Franch +4 more
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Journal of Maps, 2023 Habitat fragmentation is a process that may impair the “habitat provision” ecosystem service provided by forests. Thus, it is relevant to quantify the degree of forest fragmentation, since higher levels are expected to have greater effects on forest ...
Sergio González-Ávila +2 more
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The inherent structure landscape of a protein [PDF]
Proceedings of the National Academy of Sciences, 2006 Using the Gō model of a real protein, we explore the landscape of its metastable structures. First, we show how the inherent structure energy density can be obtained from the probability density determined by sampling molecular dynamics trajectories and quenching. The analysis of the inherent structure landscape can characterize the folding transition.
Naoko, Nakagawa, Michel, Peyrard
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A Systematic Comparison of Cultural and Ecological Landscape Corridors in Europe
Land, 2019 Landscape corridors are narrow strips of land that differ from the matrix on either side. In addition to providing connectivity between fragmented landscapes, these corridors serve scenic, cultural, social, ecological, and recreational purposes.
Haiyun Xu +2 more
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Frontiers in Microbiology, 2023 IntroductionThe persistence of animal tuberculosis (TB) in livestock is a major concern in Sicily, Italy. The objective of this study was to elucidate the transmission dynamics of M.
Cinzia Marianelli +5 more
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