Sökning: "Sampling paper"

Visar resultat 16 - 20 av 389 avhandlingar innehållade orden Sampling paper.

1. 16. Sampling from molecular unnormalized distributions with Deep Generative Models

   Författare :Juan Viguera Diez; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; machine learning; Cheminformatics; conformational sampling; generative models; drug discovery; Boltzmann generators;

   Sammanfattning : This thesis investigates how Deep Generative Models (DGMs) can address important drug discovery problems involving sampling from unnormalized distributions. It consists of two papers focusing on this challenge’s aspects: molecular design and conformational sampling. LÄS MER

3. 17. Optimizing sampling of important events in complex biomolecular systems

   Författare :Lindahl Viveca; Berk Hess; Erik Lindahl; Bert de Groot; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; free energy calculation; adaptive sampling; extended ensembles; membrane proteins; DNA; Biological Physics; Biologisk fysik;

   Sammanfattning : Proteins and DNA are large, complex molecules that carry out biological functions essential to all life. Their successful operation relies on adopting specific structures, stabilized by intra-molecular interactions between atoms. LÄS MER

4. 18. On large deviations and design of efficient importance sampling algorithms

   Författare :Pierre Nyquist; Henrik Hult; Sandeep Juneja; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Large deviations; Monte Carlo methods; importance sampling;

   Sammanfattning : This thesis consists of four papers, presented in Chapters 2-5, on the topics large deviations and stochastic simulation, particularly importance sampling. The four papers make theoretical contributions to the development of a new approach for analyzing efficiency of importance sampling algorithms by means of large deviation theory, and to the design of efficient algorithms using the subsolution approach developed by Dupuis and Wang (2007). LÄS MER

5. 19. New methods for determination of airborne pollutants : Focus on tetrabromobisphenol A, organophosphate triesters and polycyclic aromatic hydrocarbons

   Författare :Johanna Tollbäck; Ulrika Nilsson; Peter Haglund; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Air sampling; sampling methods; indoor air; SPE; SPME; extraction; dynamic extraction; online coupling; SWE; subcritical water extraction; GC MS; LC MS; organophosphate triesters; PAH; tetrabromobisphenol A; Analytical chemistry; Analytisk kemi; Analytical Chemistry; analytisk kemi;

   Sammanfattning : The work presented in this thesis concerns the development and evaluation of new methods of sampling and analysis of organic pollutants in the indoor and outdoor environment. In Paper I, the development of a new method was reported for the determination of the brominated flame retardant tetrabromobisphenol A (TBBPA) in air using sampling with glass fiber filter and polyurethane foam (PUF), ultrasonic solvent extraction and liquid chromatography coupled to electrospray ionisation mass spectrometry (LC-ESI/MS). LÄS MER

7. 20. Spatial metabolomics using Surface Sampling Capillary Electrophoresis Mass Spectrometry  : New tool for direct surface sampling chemical analysis of biological samples

   Författare :Anastasia Golubova; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : Analytical surface sampling tools enable direct chemical studies of solid biological samples, including morphologically diverse tissue, and provide both fast chemical analysis with minimum sample preparation and information about molecular spatial distribution. Spatially resolved investigations of tissue sections could help to reveal pathological mechanisms at specific tissue locations. LÄS MER