Sökning: "CHARMM"

Hittade 3 uppsatser innehållade ordet CHARMM.

  1. 1. An investigation of the interactions between clay nanoplatelets in the presence of monovalent and divalent salts, as well as cationic peptides utilising atomistic molecular dynamics

    Master-uppsats, Lunds universitet/Kemiska institutionen

    Författare :Mona Koder Hamid; [2020]
    Nyckelord :clay; molecular dynamics simulations; physical chemistry; fysikalisk kemi; theoretical chemistry; teoretisk kemi; Chemistry;

    Sammanfattning : Clays are negatively charged nanoplatelets with a layered silicate structure. It has been observed from small angle X-ray scattering measurements, and coarse-grained molecular dynamics simulations (CG-MD) that clay nanoplatelets are able to form stacks, known as tactoids, in the presence of divalent or multivalent counterions [8, 5]. LÄS MER

  3. 2. Analys av Organiska Molekyler i Mikroskopiska Vattendroppar

    Kandidat-uppsats, Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Författare :David Sawert; Oskar Anderhagen Holmes; Aron Johanson; [2020]
    Nyckelord :Simulering; Kraftfält; CGENFF; OPLS-AA; GAFF; CHARMM; AMBER;

    Sammanfattning : The aim of the study was to analyse where different organic molecules situated themselves in relation to the water surface of a water microdroplet and use the resulting data to compare three different forcefields in the simulation package GROMACS. The forcefields used were: General AMBER forcefield (GAFF), Optimized potentials for liquid simulations - all atoms (OPLS-AA), and CHARMM general force field (CGenFF). LÄS MER

  4. 3. Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates

    Master-uppsats, Institutionen för fysik, kemi och biologi; Tekniska högskolan

    Författare :Patrik Åkesson; [2013]
    Nyckelord :Molecular Dynamics; Empirical Force Field; Computational Physics; Material Science; Simulated Annealing; Organic Molecules; Sexiphenyl; Sexithiophene; LAMMPS; CHARMM; Molekyldynamik; Empiriska kraftfält; Beräkningsfysik; Materialvetenskap; Organiska molekyler; Sexifenyl; Sexitiofen; LAMMPS; CHARMM;

    Sammanfattning : A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. LÄS MER