Search for dissertations about: "enhanced sampling"

Showing result 1 - 5 of 78 swedish dissertations containing the words enhanced sampling.

  2. 1. Computational Studies of Protein-ligand Systems Using Enhanced Sampling Methods

    Author : Rongfeng Zou; Yaoquan Tu; Leif Eriksson; KTH; []
    Keywords : molecular dynamics; enhanced sampling; protein-ligand interactions; umbrella sampling; metadynamics; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : This thesis focuses on studies of protein-ligand systems using enhanced sampling methods. In chapter I, I give a brief introduction to the time-scale problem and some enhanced sampling methods. In chapter II, the basics of MD simulation are reviewed. READ MORE

  4. 2. Microdialysis Sampling of Macro Molecules : Fluid Characteristics, Extraction Efficiency and Enhanced Performance

    Author : Jiangtao Chu; Andreas Dahlin; Klas Hjort; Jan Kehr; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; microdialysis; high molecular weight cut-off; fluid characteristics; fluid recovery; extraction efficiency; biomarker; microporous membrane; macromolecule transport; transmembrane; large pore; surface modification; pluronic; dextran; in vitro; microdialysis catheter; Teknisk fysik med inriktning mot mikrosystemteknik; Engineering Science with specialization in Microsystems Technology; Teknisk fysik med inriktning mot materialvetenskap; Engineering Science with specialization in Materials Science;

    Abstract : In this thesis, fluid characteristics and sampling efficiency of high molecular weight cut-off microdialysis are presented, with the aim of improving the understanding of microdialysis sampling mechanisms and its performance regarding extraction efficiency of biological fluid and biomarkers.Microdialysis is a well-established clinical sampling tool for monitoring small biomarkers such as lactate and glucose. READ MORE

  5. 3. New approaches to data-driven analysis and enhanced sampling simulations of G protein-coupled receptors

    Author : Oliver Fleetwood; Lucie Delemotte; Erik Lindahl; Ulrich Zachariae; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; GPCR; G protein-coupled receptors; Molecular Dynamics; MD; Enhanced Sampling; beta2 adrenergic receptor; beta2; Biological Physics; Biologisk fysik;

    Abstract : Proteins are large biomolecules that carry out specific functions within living organisms. Understanding how proteins function is a massive scientific challenge with a wide area of applications. In particular, by controlling protein function we may develop therapies for many diseases. READ MORE

  6. 4. The relationship between fly ash chemistry and the thermal formation of polychlorinated pollutants during waste incineration

    Author : Duong Ngoc Chau Phan; Stellan Marklund; Bogdan Dlugogorski; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Incinerations; dioxins; PCDD Fs; PCBs; PCNs; flue gas; fly ash; sampling; particle characterization; XPS; XRD; SEM EDX; formation; chlorination; PCA; OPLS; OPLS-DA;

    Abstract : The thermal formation of polychlorinated dibenzo-p-dioxins (PCDDs), dibenzofurans (PCDFs), biphenyls (PCBs), and naphthalenes (PCNs) is a major problem in waste incineration. Ideally, rather than relying on air cleaning systems and treatment techniques, their formation should be minimized or, if possible eliminated. READ MORE

  7. 5. Continuous-time System Identification : Refined Instrumental Variables and Sampling Assumptions

    Author : Rodrigo A. González; Cristian R. Rojas; Marion Gilson-Bagrel; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; System identification; Continuous-time systems; Refined instrumental variables; band-limited signals; Electrical Engineering; Elektro- och systemteknik;

    Abstract : Continuous-time system identification deals with the problem of building continuous-time models of dynamical systems from sampled input and output data. There are two main approaches in this field: indirect and direct. In the indirect approach, a suitable discrete-time model is first determined, and then it is transformed into continuous-time. READ MORE