Sökning: "MD simulation"

Visar resultat 16 - 20 av 75 avhandlingar innehållade orden MD simulation.

1. 16. 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

3. 17. Algorithms for Molecular Dynamics Simulations

   Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER

4. 18. Structure, dynamics and interactions of biomolecules : Investigations by NMR spectroscopy and computational methods

   Författare :Jens Landström; Göran Widmalm; Pedro Nieto; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NMR spectroscopy; MD simulation; carbohydrate synthesis; protein-ligand interaction; glycosyltransferase; Chemistry; Kemi; organisk kemi; Organic Chemistry;

   Sammanfattning : In this thesis, the structure, dynamics and interactions of proteins and carbohydrates are investigated using mainly NMR spectroscopy and computer simulations. Oligosaccharides representing a Salmonella O-antigen have been synthesized and their dynamic behavior and interaction with the bacteriophage P22 tail-spike protein have been studied by NMR spectroscopy, MD and docking simulations. LÄS MER

5. 19. From Multiple Scale Modeling to Multiscale-Modeling

   Författare :Fabian Årén; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; multi-scale modeling; AIMD; DFT; MD; lithium-ion batteries; electrolytes; machine learning;

   Sammanfattning : To power a sustainable future, interest in battery research and technology is at an all time high. In order to enable a transition to green tech many applications, such as the automotive industry, is in need of higher power densities, energy densities, longer life-times, and safer batteries. LÄS MER

7. 20. Analysis of NMR Spin-lattice Relaxation Dispersion on Complex Systems

   Författare :Yang Huang; Per-Olof Westlund; Arnold Maliniak; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NMRD; relaxation theory; hydration; MD; FFC; PrxV; OEC complex; ZSM-5; BMIM [PF6; ]; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : This thesis focus on the analysis of spin-lattice NMRD relaxation profilesmeasured in various complex systems such as proteins, zeolites and ionicliquids. Proton, deuterium and fluoride T1-NMRD relaxation profiles wereobtained from a fast-field cycling (FFC) instrument. LÄS MER