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- W4378551451 abstract "A virtual study of the physical and chemical behaviour of particles in the energy space is referred to as computer simulation. The interaction of biomolecules and atoms during conformational changes is studied through molecular dynamics (MD) simulation. MD simulation complements the experimental results by providing a theoretical perspective of the real-time environment. However, the sampling of configuration is limited to a definite timescale due to free energy barriers. This free energy barrier arises due to the energy gap between initial and closing entropy in biomolecular structural transition. To deal with this biophysical problem, various enhanced sampling methods have been developed that are classified into collective variable-based and collective variable-free approaches based on the algorithm of the sampling method. This chapter discusses the numerical aspects of sampling methods, followed by a review of some of the most commonly used techniques in MD simulation and enhanced sampling. Lastly, a combined enhanced sampling method has been discussed." @default.
- W4378551451 created "2023-05-28" @default.
- W4378551451 creator A5054825291 @default.
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- W4378551451 date "2023-01-01" @default.
- W4378551451 modified "2023-09-25" @default.
- W4378551451 title "Enhanced Sampling and Free Energy Methods to Study Protein Folding and Dynamics" @default.
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- W4378551451 doi "https://doi.org/10.1007/978-981-99-2079-2_9" @default.
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