Sökning: "molecular-dynamics simulations"

Visar resultat 1 - 5 av 345 avhandlingar innehållade orden molecular-dynamics simulations.

1. 1. 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

3. 2. Molecular Dynamics Simulations of Fluid Lipid Membranes

   Författare :Erik G. Brandt; Olle Edholm; Mats Wallin; Markus Deserno; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biological fluid dynamics; biomembranes; hydrodynamics; lipid bilayers; molecular dynamics; neutron spin echo;

   Sammanfattning : Lipid molecules form thin biological membranes that envelop all living cells, and behave as two-dimensional liquid sheets immersed in bulk water. The interactions of such biomembranes with their environment lay the foundation of a plethora of biological processes rooted in the mesoscopic domain - length scales of 1-1000 nm and time scales of 1-1000 ns. LÄS MER

4. 3. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

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

   Sammanfattning : 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. LÄS MER

5. 4. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations

   Författare :Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; free-energy perturbation; molecular dynamics; ligand binding; free-energy perturbation; linear interaction energy; binding free-energy; homology modeling; virtual screening; alanine scanning; amino acid mutagenesis; hERG; GPCR; adenosine receptor; serotonin receptor; BRICHOS; cruzain;

   Sammanfattning : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. LÄS MER

7. 5. Beyond Köhler theory : Molecular dynamics simulations as a tool for atmospheric science

   Författare :Thomas Hede; Caroline Leck; Veli-Matti Kerminen; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Köhler theory; molecular dynamics; surface tension; aggregate; climate; atmosfärvetenskap och oceanografi; Atmospheric Sciences and Oceanography;

   Sammanfattning : In this thesis, the results from molecular dynamics (MD) simulations of nanoaerosol clusters are discussed. The connecting link of these studies is the Köhler theory, which is the theory of condensational growth and activation of cloud droplets to form clouds. LÄS MER