Molecular dynamics simulations of structural changes during procaspase 3 activation
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The preparation of the polyketide natural products anguinomycin C and D is reported based on key steps such as Negishi stereoinversion cross coupling, Jacobsen Cr(III)-catalyzed Hetero Diels−Alder reaction, Evans B-mediated syn-aldol chemistry, and B-alkyl ...
In this paper, we present a coarse-grained model of a hydrated saturated phospholipid bilayer (dimyristoylphosphatidylcholine, DMPC) containing cholesterol that we study using a hybrid dissipative particle dynamics-Monte Carlo method. This approach allows ...
We present a methodology to compute more efficient airline schedules that are less sensitive to delay and can be recovered at lower cost in case of severe disruptions. We modify an original schedule by flight re-timing with the intent of improving some str ...
Ultra-High Performance Fibre-Reinforced Concrete (UHPFRC) is a material characterised by significantly improved mechanical and durability properties compared to other concretes. In recent years, an important research effort has been made to identify approp ...
This chapter aims to provide an overview of the fatigue life prediction methods for composite materials and structures, recalling methods used in the past, discovering the present status and attempting to foresee future trends. ...
Org. chromophores were synthesized to study the benefits of structural vs. spectral properties as well as the absorption properties and solar cell performance with an unsym.-substituted chromophore. High Voc was found for the structurally sym. dye which al ...
We analyse the structural changes that have characterised the organisation of industrial R&D over the last 25 years. Taking Mowery's work (Industrial and Corporate Change, 2009, 18(1), 1-50) on the US as a starting point, we reconsider the different aspect ...
The present research improves the experimental and theoretical knowledge on the behaviour of structural elements made of ultra high performance fibre reinforced concrete (UHPFRC) with ordinary reinforcement. UHPFRC is a recently developed material with muc ...
The sea urchin tooth is a remarkable grinding tool. Even though the tooth is composed almost entirely of calcite, it is used to grind holes into a rocky substrate itself often composed of calcite. Here, we use 3 complementary high-resolution tools to probe ...
We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distor ...