1,378 research outputs found
Research into container reshuffling and stacking problems in container terminal yards
Container stacking and reshuffling are important issues in the management of operations in a container terminal. Minimizing the number of reshuffles can increase productivity of the yard cranes and the efficiency of the terminal. In this research, the authors improve the existing static reshuffling model, develop five effective heuristics, and analyze the performance of these algorithms. A discrete-event simulation model is developed to animate the stacking, retrieving, and reshuffling operations and to test the performance of the proposed heuristics and their extended versions in a dynamic environment with arrivals and retrievals of containers. The experimental results for the static problem show that the improved model can solve the reshuffling problem more quickly than the existing model and the proposed extended heuristics are superior to the existing ones. The experimental results for the dynamic problem show that the results of the extended versions of the five proposed heuristics are superior or similar to the best results of the existing heuristics and consume very little time
学校カウンセリング実践に関する一考察(2)
application/pdf大阪府立大学紀要(人文・社会科学). 1997, 45, p.69-80departmental bulletin pape
Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics
Ligand binding free energy simulations
(LB-FES) that involve sampling
of protein functional conformations have been longstanding challenges
in research on molecular recognition. Particularly, modeling of the
conformational transition pathway and design of the heuristic biasing
mechanism are severe bottlenecks for the existing enhanced configurational
sampling (ECS) methods. Inspired by the key role of hydration in regulating
conformational dynamics of macromolecules, this report proposes a
novel ECS approach that facilitates binding-associated structural
dynamics by accelerated hydration transitions in combination with
the λ-exchange of free energy perturbation (FEP). Two challenging
protein–ligand binding processes involving large configurational
transitions of the receptor are studied, with hydration transitions
at binding sites accelerated by Hamiltonian-simulated annealing of
the hydration layer. Without the need for pathway analysis or ad hoc
barrier flattening potential, LB-FES were performed with FEP/λ-exchange
molecular dynamics simulation at a minor overhead for annealing of
the hydration layer. The LB-FES studies showed that the accelerated
rehydration significantly enhances the collective conformational transitions
of the receptor, and convergence of binding affinity calculations
is obtained at a sweet-spot simulation time scale. Alchemical LB-FES
with the proposed ECS strategy is free from the effort of trial and
error for the setup and realizes efficient on-the-fly sampling for
the collective functional response of the receptor and bound water
and therefore presents a practical approach to high-throughput screening
in drug discovery
Sensitivity analysis for significant metabolites on CKD.
Sensitivity analysis for significant metabolites on CKD.</p
A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations
Abstract
Replica Exchange with Solute Tempering (REST2) is a powerful sampling enhancement algorithm of molecular dynamics (MD) in that it needs significantly smaller number of replicas but achieves higher sampling efficiency relative to standard temperature exchange algorithm. In this paper, we extend the applicability of REST2 for quantitative biophysical simulations through a robust and generic implementation in greatly scalable MD software NAMD. The rescaling procedure of force field parameters co...
Title of program: REST2-NAMD
Catalogue Id: AEXX_v1_0
Nature of problem
A generic implementation providing user-friendly API including input file preparation and performing replica exchange, and high frequency exchange attempt frequency with minimal communication overhead.
Versions of this program held in the CPC repository in Mendeley Data
AEXX_v1_0; REST2-NAMD; 10.1016/j.cpc.2015.08.030
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018
Data_Sheet_1_Air Pollution, Foreign Direct Investment, and Mental Health: Evidence From China.ZIP
Recently, there has been interest in the relationship between mental health and air pollution; however, the results are inconsistent and the contribution of foreign direct investment (FDI) has received little attention. This article studies the effects of air pollution on mental health and the moderating role of FDI based on the China Health and Retirement Longitudinal Study (CHARLS) data in 2015 and 2018 applying the fixed effects panel regression approach and the threshold model. The results show that mental health is adversely affected by air pollution, especially PM2.5, PM10, sulfur dioxide (SO2), carbon monoxide (CO), and nitrogen dioxide (NO2). Second, FDI has an alleviating influence on the negative relationship. Third, the effects of air pollution and FDI are heterogeneous based on regional characteristics, including location, medical resource and investment in science and technology, and individual characteristics covering education level, age, income, and physical health. Finally, the threshold effects show that FDI has a moderating effect when it is >1,745.59 million renminbi (RMB). There are only 11.19% of cities exceeding the threshold value in China. When the value of air quality index (AQI) exceeds 92.79, air pollution is more harmful to mental health. Government should actively introduce high-quality FDI at the effective level and control air pollution to improve mental health.</p
Exposure-CKD-clumped selected SNP.
BackgroundChronic Kidney Disease (CKD) represents a global health challenge, with its etiology and underlying mechanisms yet to be fully elucidated. Integrating genomics with metabolomics can offer insights into the putatively causal relationships between serum metabolites and CKD.MethodsUtilizing bidirectional Mendelian Randomization (MR), we assessed the putatively causal associations between 486 serum metabolites and CKD. Genetic data for these metabolites were sourced from comprehensive genome-wide association studies, and CKD data were obtained from the CKDGen Consortium.ResultsOur analysis identified four metabolites with a robust association with CKD risk, of which mannose and glycine showed the most reliable causal relationships. Pathway analysis spotlighted five significant metabolic pathways, notably including "Methionine Metabolism" and "Arginine and Proline Metabolism", as key contributors to CKD pathogenesis.ConclusionThis study underscores the potential of certain serum metabolites as biomarkers for CKD and illuminates pivotal metabolic pathways in CKD’s pathogenesis. Our findings lay the groundwork for potential therapeutic interventions and warrant further research for validation.</div
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