By Gregory R. Bowman,Vijay S. Pande,Frank Noé
The objective of this booklet quantity is to give an explanation for the significance of Markov kingdom types to molecular simulation, how they paintings, and the way they are often utilized to various problems.
The Markov country version (MSM) procedure goals to handle key demanding situations of molecular simulation:
1) the right way to succeed in lengthy timescales utilizing brief simulations of specific molecular models.
2) the right way to systematically achieve perception from the ensuing sea of data.
MSMs do that by way of supplying a compact illustration of the giant conformational house to be had to biomolecules via decomposing it into states units of quickly interconverting conformations and the charges of transitioning among states. This kinetic definition permits one to simply fluctuate the temporal and spatial answer of an MSM from high-resolution types able to quantitative contract with (or prediction of) scan to low-resolution versions that facilitate figuring out. also, MSMs facilitate the calculation of amounts which are tough to procure from extra direct MD analyses, corresponding to the ensemble of transition pathways.
This ebook introduces the mathematical foundations of Markov types, how they are often used to research simulations and force effective simulations, and a few of the insights those versions have yielded in numerous functions of molecular simulation.
Read Online or Download An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation: 797 (Advances in Experimental Medicine and Biology) PDF
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Extra info for An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation: 797 (Advances in Experimental Medicine and Biology)
An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation: 797 (Advances in Experimental Medicine and Biology) by Gregory R. Bowman,Vijay S. Pande,Frank Noé