Search for dissertations about: "MM PBSA"

Found 4 swedish dissertations containing the words MM PBSA.

  1. 1. Assessment of Computational Methods for Ligand Binding

    University dissertation from Division of Theoretical Chemistry, Department of Chemistry, Lund University

    Author : Paulius Mikulskis; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Abstract : 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. READ MORE

  2. 2. On the estimation of ligand binding affinities

    University dissertation from Department of Chemistry, Lund University

    Author : Samuel Genheden; [2012]
    Keywords : 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;

    Abstract : 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. READ MORE

  3. 3. Molecular Recognition and Conformational Dynamics in Macromolecules

    University dissertation from Biophysical Chemistry (LTH), Lund University

    Author : Soumendranath Bhakat; [2020]
    Keywords : 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;

    Abstract : 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. READ MORE

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

    University dissertation from Stockholm, Sweden : KTH Royal Institute of Technology

    Author : Xu Wang; KTH.; [2017]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : 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. READ MORE