Search for dissertations about: "David Van Der Spoel"
Showing result 1 - 5 of 15 swedish dissertations containing the words David Van Der Spoel.
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1. Structural modeling of membrane transporter proteins
Abstract : A fundamental process of all living organisms - the transport of molecules across cellular membranes through membrane transport proteins - is investigated.After a brief review of general properties of biological membranes follows a recollection of the major methods of membrane transport that Nature utilizes (Chapter 1). READ MORE
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2. Effect of Macromolecular Crowding on Diffusive Processes
Abstract : Macromolecular crowding are innate to cellular environment. Understanding their effect on cellular components and processes is essential. This is often neglected in dilute experimental setup both in vitro and in silico. READ MORE
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3. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density
Abstract : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. READ MORE
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4. Theoretical Studies of Protein-Ligand Interactions
Abstract : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. READ MORE
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5. Femtosecond Dynamics in Water and Biological Materials with an X-Ray Laser
Abstract : Using high intensity ultrashort pulses from X-ray free electron lasers to investigate soft matter is a recent and successful development. The last decade has seen the development of new variant of protein crystallography with femtosecond dynamics, and single particle imaging with atomic resolution is on the horizon. READ MORE