Search for dissertations about: "force field parameterization"

Showing result 1 - 5 of 7 swedish dissertations containing the words force field parameterization.

  2. 1. Computational Studies of HIV-1 Protease Inhibitors

    Author : Wesley Schaal; Garland Marshall; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; HIV Protease; 3D-QSAR; CoMFA; Molecular Modelling; Force Field Parameterization; Quantum Mechanics; DFT; Enzyme Kinetics; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Organic Pharmaceutical Chemistry; Organisk farmaceutisk kemi;

    Abstract : Human Immunodeficiency Virus (HIV) is the causative agent of the pandemic disease Acquired Immune Deficiency Syndrome (AIDS). HIV acts to disrupt the immune system which makes the body susceptible to opportunistic infections. Untreated, AIDS is generally fatal. READ MORE

  4. 2. Modelling biomolecular interactions

    Author : Johan Bredenberg; Karolinska Institutet; Karolinska Institutet; []
    Keywords : Computational chemistry; molecular dynamics; nuclear receptors; force field parameterization; zinc fingers; DNA; proteins.;

    Abstract : Computational approaches for understanding and aiding in molecular biology has increased in significance over the last decades, where a wealth of biochemical experiments have provided a solid ground for developing computer models that can be used to predict unresolved issues within biology. Molecular dynamics (MD) is one of these methods, based on classical laws, and suitable for handling large macromolecules in their natural environment, water. READ MORE

  5. 3. Inverse Identification of Dynamic Wheel-rail Contact Forces

    Author : Hamed Ronasi; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; inverse problems; sensitivity; optimization; regularization; railway mechanics; input estimation; load identification;

    Abstract : Accurate evaluation of contact forces between wheel and rail is essential in the assessmentof vehicle performance and to predict consequences of dynamic vehicle-track interaction.As the contact forces can not be measured directly in the field, one common approachis to measure the strain or acceleration at various positions on a wheel or wheel axle. READ MORE

  6. 4. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Author : Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

    Abstract : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. READ MORE

  7. 5. Palladium-catalyzed aromatic coupling and allylic substitution

    Author : Helena Hagelin; KTH; []
    Keywords : ;

    Abstract : Different types of palladium(II)-catalyzed aromatic couplingreactions have been investigated.The cyclization of diphenyl ether was found to be moresensitive to reaction conditions than was the cyclization ofthe diphenylamine derivatives. READ MORE