Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 2, Pages 780-787Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct5009735
Keywords
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Funding
- Foundation of Strategic Research, Sweden
- Swedish Research Council
- European Research Council [279944]
- European Research Council (ERC) [279944] Funding Source: European Research Council (ERC)
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Time-resolved X-ray solution scattering is an increasingly popular method to measure conformational changes in proteins. Extracting structural information from the resulting difference X-ray scattering data is a daunting task. We present a method in which the limited but precious information encoded in such scattering curves is combined with the chemical knowledge of molecular force fields. The molecule of interest is then refined toward experimental data using molecular dynamics simulation. Therefore, the energy landscape is biased toward conformations that agree with experimental data. We describe and verify the method, and we provide an implementation in GROMACS.
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