Structure refinement using time-averaged J-coupling constant restraints.

Torda AE; Brunne RM; Huber T; Kessler H; van Gunsteren WF

doi:10.1007/bf00242475

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Journal article

Structure refinement using time-averaged J-coupling constant restraints.

Torda AE Physical Chemistry (Computational Chemistry), ETH Zentrum, Zürich, Switzerland.
Brunne RM
Huber T
Kessler H
van Gunsteren WF

1993-01-01

Published in:

Journal of biomolecular NMR. - 1993

Magnetic Resonance Spectroscopy

English 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 distinct non-linearity of the coupling constant with respect to either Cartesian coordinates or dihedral angles. Example simulations of the cyclic decapeptide antamanide show the procedure's ability to enforce experimental restraints while exploring a large region of conformational space and producing a relatively small disturbance of the physical force field.

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