2019
DOI: 10.1039/c9sc01084j
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Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints

Abstract: The use of tensorial orientational constraints for NMR-derived residual dipolar couplings (RDCs) in molecular dynamics simulations brings detailed structural models of flexible molecules in solution in reach.

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Cited by 48 publications
(47 citation statements)
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“…However, no absolute evaluation of the fulfillment of experimental constraints is possible. This can be much better achieved by the previously introduced quality factor (n/χ 2 ), [6c] which is explained further in the experimental section and has been used throughout the manuscript. A structural model that fully complies with experimental data within the experimental error must result in n/χ 2 >1; consequently, a value below 1 is a clear indication that at least one experimental value is outside its corresponding experimental error.…”
Section: Resultsmentioning
confidence: 99%
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“…However, no absolute evaluation of the fulfillment of experimental constraints is possible. This can be much better achieved by the previously introduced quality factor (n/χ 2 ), [6c] which is explained further in the experimental section and has been used throughout the manuscript. A structural model that fully complies with experimental data within the experimental error must result in n/χ 2 >1; consequently, a value below 1 is a clear indication that at least one experimental value is outside its corresponding experimental error.…”
Section: Resultsmentioning
confidence: 99%
“…The program package COSMOS has a specialized protocol for time averaged molecular dynamics (MD) simulations with orientational constraints and also includes a molecular mechanics force field [6c, 22] . The orientation encoded in tensorial constraints derived from experimental RDC values is used as a factor for the generation of pseudo forces, which constrain the orientation of the molecule within the MD (for details of the approach see Tzvetkova et al [6c] …”
Section: Resultsmentioning
confidence: 99%
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“…We expect it to find wide application within, for instance, natural‐product configuration determination, enantiomeric‐excess determination, or conformational analysis of organic compounds. Experimental sign determination especially opens the door for use of 1 H– 1 H RDCs in flexible molecules, where signs cannot simply be back‐calculated from one‐bond RDCs. Ideally, one alignment tensor per chiral element can be determined, such that local tensors, which allow relating these stereogenic elements, become routinely accessible .…”
Section: Figurementioning
confidence: 99%