Sökning: "alchemical free energy"

Hittade 4 avhandlingar innehållade orden alchemical free energy.

  1. 1. Understanding molecular mechanisms of protein tyrosine kinases by molecular dynamics and free energy calculations

    Författare :Yaozong Li; Kwangho Nam; Magnus Wolf-Watz; Amedeo Caflisch; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; kinase; IRK; IGF-1RK; phosphorylation; activation loop; molecular dynamics; phosphoryl transfer; alchemical free energy; dynamical network; correlation map; PCA; motion projection; Gaussian softcore; free energy landscape; kinase catalysis;

    Sammanfattning : Background: Insulin receptor kinase (IRK) and Insulin-like growth factor 1 receptor kinase (IGF-1RK) are two important members in the large class of tyrosine kinase receptors. They play pivotalroles in the regulation of glucose homeostasis, cell proliferation, differentiation, motility, andtransformation. LÄS MER

  3. 2. 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

  4. 3. 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

  5. 4. Computational Studies of Structures and Binding Properties of Protein-Ligand Complexes

    Författare :Xu Wang; Yaoquan Tu; Lennart Nilsson; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : Proteins are dynamic structural entities that are involved in many biophysical processes through molecular interactions with their ligands. Protein-ligand interactions are of fundamental importance for computer-aided drug discovery. LÄS MER