Sökning: "enhanced sampling"

Visar resultat 1 - 5 av 79 avhandlingar innehållade orden enhanced sampling.

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

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

    Sammanfattning : 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. LÄS MER

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

    Författare :Jiangtao Chu; Andreas Dahlin; Klas Hjort; Jan Kehr; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

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

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

    Sammanfattning : 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. LÄS MER

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

    Författare :Duong Ngoc Chau Phan; Stellan Marklund; Bogdan Dlugogorski; Umeå universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  7. 5. Combining Evolution and Physics through Machine Learning to Decipher Molecular Mechanisms

    Författare :Darko Mitrovic; Lucie Delemotte; Gerhard Hummer; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulation; Evolution; Enhanced Sampling; Machine Learning; Molecular Mechanism; Molekyldynamiksimuleringar; Evolution; Accelererad utforskning; Maskininlärning; Molekylära mekanismer; Biologisk fysik; Biological Physics;

    Sammanfattning : From E.coli to elephants, the cells of all living organisms are surrounded by a near impenetrable wall of lipids. The windows through the walls are membrane proteins - receptors, transporters and channels that confer communication, information and metabolites through the membrane. LÄS MER