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- W2053099416 endingPage "136" @default.
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- W2053099416 abstract "The ever-increasing gap between the availabilities of the genome sequences and the crystal structures of proteins remains one of the significant challenges to the modern drug discovery efforts. The knowledge of structure-dynamics-functionalities of proteins is important in order to understand several key aspects of structure-based drug discovery, such as drug–protein interactions, drug binding and unbinding mechanisms and protein–protein interactions. This review presents a brief overview on the different state of the art computational approaches that are applied for protein structure modelling and molecular dynamics simulations of biological systems. We give an essence of how different enhanced sampling molecular dynamics approaches, together with regular molecular dynamics methods, assist in steering the structure based drug discovery processes." @default.
- W2053099416 created "2016-06-24" @default.
- W2053099416 creator A5004613714 @default.
- W2053099416 creator A5063038462 @default.
- W2053099416 date "2014-05-01" @default.
- W2053099416 modified "2023-10-14" @default.
- W2053099416 title "Modelling and enhanced molecular dynamics to steer structure-based drug discovery" @default.
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