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- 저자 : James Skinner (검색결과 3 건)
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Benchmarking all-atom simulations using hydrogen exchange
Skinner, John J.,Yu, Wookyung,Gichana, Elizabeth K.,Baxa, Michael C.,Hinshaw, James R.,Freed, Karl F.,Sosnick, Tobin R. National Academy of Sciences 2014 PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF Vol.111 No.45
<P><B>Significance</B></P><P>Molecular dynamics simulations have recently become capable of observing multiple protein unfolding and refolding events in a single-millisecond–long trajectory. This major advance produces atomic-level information with nanosecond resolution, a feat unmatched by experimental methods. Such simulations are being extensively analyzed to assess their description of protein folding, yet the results remain difficult to validate experimentally. We apply a combination of hydrogen exchange, NMR, and other techniques to test the simulations with a resolution of single H-bonds. Several significant discrepancies between the simulations and experimental data were uncovered for regions of the energy surface outside of the native basin. This comparison yields suggestions for improving the force fields and provides a general method for experimentally validating folding simulations.</P><P>Long-time molecular dynamics (MD) simulations are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) <I>Science</I> 334(6055):517–520]. These results indicate that modern force fields can reproduce the energy surface near the native structure. To test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange (HX) and other biophysical measurements. Because HX monitors the breaking of individual H-bonds, this experimental technique identifies the stability and H-bond content of excited states, thus enabling quantitative comparison with the simulations. Contrary to experimental findings of a cooperative, all-or-none unfolding process, the simulated denatured state ensemble, on average, is highly collapsed with some transient or persistent native 2° structure. The MD trajectories of this protein G variant and other small proteins exhibit excessive intramolecular H-bonding even for the most expanded conformations, suggesting that the force fields require improvements in describing H-bonding and backbone hydration. Moreover, these comparisons provide a general protocol for validating the ability of simulations to accurately capture rare structural fluctuations.</P>
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From Rags to Riches: Business Model Innovation Shifts in the Ecosystem of the Chinese Super League
Shuyang Liu,James Skinner,Anna Grosman 글로벌지식마케팅경영학회 2022 Journal of Global Sport Management Vol.7 No.3
The Chinese Super League (CSL) has witnessed unprecedented growth in recent years via evolutions in Chinese football clubs’ business models and the league environment. This paper analyses business model innovation (BMI) in the light of changing ecosystem factors via a case study of the Guangzhou Evergrande Taobao FC. It analyses the types of BMI and finds that BMI constancy and novelty are key to the club’s success. The study identifies policy and investors as the two ecosystem factors with the most significant influence on the club’s BMI. We argue that CSL clubs have unique and under-rated value capture structures, where the value is captured by their investors rather than by the clubs themselves. Being sensitive to the ecosystem is another key factor and we give guidance on how to anticipate ecosystem changes and adjust business models accordingly. This can be generalized to other organizations and industries.
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Qi Peng,James Skinner,Barrie Houlihan,Lisa A. Kihl,Jinming Zheng 글로벌지식마케팅경영학회 2023 Journal of Global Sport Management Vol.8 No.4
This paper investigates the influences of change recipients’ supportive behaviors toward the national reform in the Chinese football sector. Qualitative data were collected through semi-structured interviews (n = 29), which were conducted with change recipients from national and local football associations and commercial football clubs. Drawing on an integrated conceptual framework, the findings suggest that the change-supportive behaviors demonstrated by the change recipients were influenced and incentivised by managerial factors (i.e., management competency, communication channels, participation in decision-making, leaders’ commitment to change, and principal support); and contextual factors (i.e., an amenable football environment and the perceived political pressure to change). Three manifestations of change-supportive behaviors were identified: a) showing understanding of the change but pessimistic about the outcome; b) supporting the change and being willing to take risks; and c) supporting the change and actively seeking alternative solutions.
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