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Structure-based computational models of ligand-protein binding dynamics and molecular docking

Structure-based computational models of ligand-protein binding dynamics and molecular docking [Pg.298]

We have pursued a plug-and-play strategy with two different energy functions, a molecular mechanics AMBER force field [131,132] and a simplified energy function, along with two different sampling techniques, evolutionary programming [91] and Monte Carlo simulations [118,119,127,128]. [Pg.302]




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Bases molecular structure

Binding of Ligands

Binding proteins structures

Binding structure

Computational molecular modeling

Computations of molecular

Computer modeling, of dynamic

Computer-based

Computer-based models

Docked ligand

Docking

Docking ligands

Docking models

Docking structures

Docking/modeling

Docks

Dynamic structural models

Dynamics of Binding

Dynamics of proteins

Ligand binding models

Ligand model

Ligand structures

Ligand, ligands dynamic

Ligand-based

Ligand-protein Binding dynamics

Ligand-protein binding molecular dynamics

Ligands ligand structure

Ligands modeling

Ligands molecular structure

Model dynamical molecular

Model ligand-based

Model protein

Model proteins molecular structure

Model structure-based

Modeling of protein structures

Modelling of structures

Models of structures

Molecular Structure and Dynamics

Molecular Structure of

Molecular bases

Molecular computation

Molecular computer

Molecular docking

Molecular docking, computer-based

Molecular dynamic models

Molecular dynamics modeling

Molecular dynamics modelling

Molecular modelling computer-based

Molecular modelling docking

Molecular models and modeling

Molecular protein

Molecular protein-ligand

Molecular structure and

Molecular structure dynamic

Molecular structure, model

Protein binding model

Protein docking

Protein docking modeling

Protein dynamics molecular modelling

Protein dynamics proteins

Protein molecular models

Protein structural dynamics

Protein structure/dynamics

Protein-based

Protein-ligand

Protein-ligand binding

Protein-ligand docking

Protein-ligand docking computational

Proteins molecular dynamics

Proteins molecular modelling

Proteins molecular structure

Structural dynamics

Structural model of protein

Structural-dynamical model

Structure and dynamics

Structure computation

Structure dynamics

Structure molecular modeling

Structure of proteins

Structures of ligands

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