Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 10, Pages 3445-3451Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300112v
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Funding
- California Institute for Quantitative Biosciences (QB3) Distinguished Postdoctoral Fellowship
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Historically, experimental measurements have been used to bias biomolecular simulations toward structures compatible with those observations via the addition of ad hoc restraint terms. We show how the maximum entropy formalism provides a principled approach to enforce concordance with these measurements in a minimally biased way, yielding restraints that are linear functions of the target observables and specifying a straightforward scheme to determine the biasing weights. These restraints are compared with instantaneous and ensemble-averaged harmonic restraint schemes, illustrating their similarities and limitations.
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