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- Manni, Giovanni Li, et al.
(författare)
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
- 2023
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 19:20, s. 6933-6991
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Tidskriftsartikel (refereegranskat)abstract
- The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
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- Liesenfeld, K-H, et al.
(författare)
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Population pharmacokinetic analysis of the oral thrombin inhibitor dabigatran etexilate in patients with non-valvular atrial fibrillation from the RE-LY trial
- 2011
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Ingår i: Journal of Thrombosis and Haemostasis. - : Elsevier BV. - 1538-7933 .- 1538-7836. ; 9:11, s. 2168-2175
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Tidskriftsartikel (refereegranskat)abstract
- Background: Dabigatran etexilate (DE) is an orally absorbed prodrug of dabigatran, a thrombin inhibitor that exerts potent anticoagulant and antithrombotic activity. Objectives: To characterize the pharmacokinetics of dabigatran in patients with non-valvular atrial fibrillation (AF) from the Randomized Evaluation of Long-term Anticoagulant Therapy (RE-LY) trial and to quantify the effect of selected factors on pharmacokinetic (PK) model parameters. Patients and methods: A total of 27 706 dabigatran plasma concentrations from 9522 patients who received DE 110 or 150 mg twice daily were analyzed with non-linear mixed-effects modeling. Results: The pharmacokinetics of dabigatran were best described by a two-compartment disposition model with first-order absorption. The covariates creatinine clearance (CRCL), age, sex, heart failure and the ethnic subgroup 'South Asian' exhibited statistically significant effects on apparent clearance of dabigatran. Body weight and hemoglobin significantly influenced the apparent volume of distribution of the central compartment. Concomitant medication with proton-pump inhibitors, amiodarone and verapamil significantly affected the bioavailability. However, all of the statistically significant factors that were identified, except for renal function status, showed only small to moderate effects (< 26% change in exposure at steady state). On the basis of simulations from the final population PK model, a dose of 75 mg twice daily would result in similar exposure for severely renally impaired patients with CRCL of 15-30 mL min(-1) and patients with normal renal function receiving 150 mg twice daily. Conclusions: The analysis provides a thorough PK characterization of dabigatran in the AF patient population from RE-LY. None of the covariates investigated, with the exception of renal function, warrants dose adjustment.
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- Santarius, T., et al.
(författare)
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Digitalization and Sustainability : A Call for a Digital Green Deal
- 2023
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Ingår i: Environmental Science and Policy. - : Elsevier BV. - 1462-9011 .- 1873-6416. ; 147, s. 11-14
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Tidskriftsartikel (refereegranskat)abstract
- The relation between digitalization and environmental sustainability is ambiguous. There is potential of various digital technologies to slow down the transgression of planetary boundaries. Yet resource and energy demand for digital hardware production and use of data-intensive applications is of substantial size. The world over, there is no comprehensive regulation that addresses opportunities and risks of digital technology for sustainability. In this perspective article, we call for a Digital Green Deal that includes strong, cross-sectoral green digitalization policies on all levels of governance. We argue that a Digital Green Deal should first and foremost aim at greater policy coherence: Current digital policy initiatives should include measures that service environmental goals, and environmental policies must address risks and advance opportunities of digital technologies to spur sustainability transformations.
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| 7. |
- Erdmann, M., et al.
(författare)
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From Manual to Semi-automatic Semantic Annotation
- 2001
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Semantic Annotation is a basic technology for intelligent content and is bene cial in a wide range of content-oriented intelligent applications, esp. in the area of the Semantic Web. In this paper we present our work in ontology-based semantic annotation, which is embedded in a scenario of a knowledge portal application. Starting with seemingly good and bad manual semantic annotation, we describe our experiences made within the KA2 initiative. The experiences gave us the starting point for developing an ergonomic and knowledge base-supported annotation tool. Furthermore, the annotation tool described are currently extended with mechanisms for semi-automatic information-extraction based annotation. Supporting the evolving nature of semantic content we additionally describe our idea of evolving ontologies supporting semantic annotation.This paper has been presented at the COLING-2000 Workshop on Semantic Annotation and Intelligent Content, Centre Universitaire, Luxembourg, 5.-6. August, 2000.
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| 8. |
- Ramadan, Q., et al.
(författare)
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A semi-automated BPMN-based framework for detecting conflicts between security, data-minimization, and fairness requirements
- 2020
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Ingår i: Software and Systems Modeling. - : Springer Science and Business Media LLC. - 1619-1366 .- 1619-1374. ; 19, s. 1191-1227
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Tidskriftsartikel (refereegranskat)abstract
- Requirements are inherently prone to conflicts. Security, data-minimization, and fairness requirements are no exception. Importantly, undetected conflicts between such requirements can lead to severe effects, including privacy infringement and legal sanctions. Detecting conflicts between security, data-minimization, and fairness requirements is a challenging task, as such conflicts are context-specific and their detection requires a thorough understanding of the underlying business processes. For example, a process may require anonymous execution of a task that writes data into a secure data storage, where the identity of the writer is needed for the purpose of accountability. Moreover, conflicts not arise from trade-offs between requirements elicited from the stakeholders, but also from misinterpretation of elicited requirements while implementing them in business processes, leading to a non-alignment between the data subjects' requirements and their specifications. Both types of conflicts are substantial challenges for conflict detection. To address these challenges, we propose a BPMN-based framework that supports: (i) the design of business processes considering security, data-minimization and fairness requirements, (ii) the encoding of such requirements as reusable, domain-specific patterns, (iii) the checking of alignment between the encoded requirements and annotated BPMN models based on these patterns, and (iv) the detection of conflicts between the specified requirements in the BPMN models based on a catalog of domain-independent anti-patterns. The security requirements were reused from SecBPMN2, a security-oriented BPMN 2.0 extension, while the fairness and data-minimization parts are new. For formulating our patterns and anti-patterns, we extended a graphical query language called SecBPMN2-Q. We report on the feasibility and the usability of our approach based on a case study featuring a healthcare management system, and an experimental user study.
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