ArticleMolecules (Basel, Switzerland)2019
Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Residual Chemical Shift Anisotropies in the Structure Determination of Small Molecules.Magnetic resonance in chemistry : MRC · 2026Review
- Design of rigid protein-protein interaction inhibitors enables targeting of undruggable Mcl-1.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Structures Controlled by Entropy: The Flexibility of Strychnine as Example.Molecules (Basel, Switzerland) · 2022Article
- Hydrocarbon Macrocycle Conformer Ensembles andAngewandte Chemie (International ed. in English) · 2022Article
- Nuclear magnetic resonance free ligand conformations and atomic resolution dynamics.Magnetic resonance (Gottingen, Germany) · 2021Article
- Determination of Configuration and Conformation of a Reserpine Derivative with Seven Stereogenic Centers Using Molecular Dynamics with RDC-Derived Tensorial Constraints*.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
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Authors and funding
4 authors.
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Abstract
The downscaling of NMR tensorial interactions, such as dipolar couplings, from tens of kilohertz to a few hertz in low-order media is the result of dynamics spanning several orders of magnitudes, including vibrational modes (~ns-fs), whole-molecule reorientation (~ns) and higher barrier internal conformational exchange (<ms). In this work, we propose to employ these dynamically averaged interactions to drive an "alignment-tensor-free" molecular dynamic simulation with orientation constraints (MDOC) in order to efficiently access the conformational space sampled by flexible small molecules such as natural products. Key to this approach is the application of tensorial pseudo-force restraints which simultaneously guide the overall reorientation and conformational fluctuations based on defined memory function over the running trajectory. With the molecular mechanics force-field, which includes bond polarization theory (BPT), and complemented with other available NMR parameters such as NOEs and scalar
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