ArticleMolecules (Basel, Switzerland)2022
Structures Controlled by Entropy: The Flexibility of Strychnine as Example.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Residual Chemical Shift Anisotropies in the Structure Determination of Small Molecules.Magnetic resonance in chemistry : MRC · 2026Review
- Conformational Evolution of Bicalutamide in Chloroform: A Comprehensive NMR Study.Molecules (Basel, Switzerland) · 2025Article
- Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations.International journal of molecular sciences · 2024Article
- Exploring the Conformational Equilibrium of Mefenamic Acid Released from Silica Aerogels via NMR Analysis.International journal of molecular sciences · 2023Article
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2 authors.
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Abstract
To study the flexibility of strychnine, we performed molecular dynamics simulations with orientational tensorial constraints (MDOC). Tensorial constraints are derived from nuclear magnetic resonance (NMR) interaction tensors, for instance, from residual dipolar couplings (RDCs). Used as orientational constraints, they rotate the whole molecule and molecular parts with low rotational barriers. Since the NMR parameters are measured at ambient temperatures, orientational constraints generate conformers that populate the whole landscape of Gibbs free energy. In MDOC, structures are populated that are not only controlled by energy but by the entropy term
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