On using oscillating time-dependent restraints in MD simulation
نویسندگان
چکیده
منابع مشابه
On using oscillating time-dependent restraints in MD simulation.
The use of time-dependent restraints in molecular simulation in order to generate a conformational ensemble for molecules that is in accordance with measured ensemble averages for particular observable quantities is investigated. Using a model system consisting of liquid butane and the cyclic peptide antamanide the reproduction of particular average (3) J-coupling constant values in a molecular...
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Structure refinement using time-averaged J-coupling constant restraints.
We describe a new penalty function for use in restrained molecular dynamics simulations which allows experimental J-coupling information to be enforced as a time-averaged, rather than instantaneous, quantity. The pseudo-energy term has been formulated in terms of a calculated J value (a measured quantity) rather than the relevant dihedral angle (a derived quantity). This accounts for the distin...
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ژورنال
عنوان ژورنال: Journal of Biomolecular NMR
سال: 2006
ISSN: 0925-2738,1573-5001
DOI: 10.1007/s10858-006-9081-2