Sökning: "MM"

Visar resultat 1 - 5 av 1381 avhandlingar innehållade ordet MM.

  1. 1. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions

    Författare :Edvin Erdtman; Leif Eriksson; Tore Brinck; Örebro universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; 5-Aminolevulinic acid; tautomerization; PDT; DFT; MM; QM MM; Porphobilinogen synthase; Uroporphyrinogen III decarboxylase; membrane penetration; enzyme mechanism; Biophysical chemistry; Biofysikalisk kemi; Quantum chemistry; Kvantkemi; Theoretical chemistry; Teoretisk kemi; Fysikalisk kemi; Physical Chemistry; Biochemistry; Biokemi;

    Sammanfattning : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. LÄS MER

  3. 2. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER

  4. 3. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

    Författare :Martin Olsson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Sammanfattning : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. LÄS MER

  5. 4. Assessment of Computational Methods for Ligand Binding

    Författare :Paulius Mikulskis; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER

  7. 5. On the estimation of ligand binding affinities

    Författare :Samuel Genheden; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

    Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER