Sökning: "mm pbsa"

Hittade 4 avhandlingar innehållade orden mm pbsa.

  1. 1. 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

  3. 2. 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

  4. 3. Molecular Recognition and Conformational Dynamics in Macromolecules

    Författare :Soumendranath Bhakat; Biofysikalisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Protein; ligand; host-guet; funnel metadynamics; MM PBSA; well-tempered metadynamics; collective variable; tyrosine; aspartic protease; local fluctuations; hydrogen exchange; time-lagged independent component analysis; principal component analysis; parallel-tempering;

    Sammanfattning : Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug discovery. Molecular dynamics (MD) simulation have been routinely used to study conformational dynamics of protein and mechanisms of protein-ligand binding. 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