Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach

Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška

doi:10.1039/d3cp04099b

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp04099b

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Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach

Markéta Christou Tichotová,

Lucie Tučková,

Hugo Kocek

et al.

Abstract: Two different docked poses of two diastereoisomers accommodated in the PBLG helix. Conformational change caused by PBLG was used for generation of new ensembles of conformers for RDC analysis.

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Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Sternberg,

Tichotová,

Tučková

et al. 2024

Phys. Chem. Chem. Phys.

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Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Sternberg,

Tichotová,

Tučková

et al. 2024

Phys. Chem. Chem. Phys.

Self Cite

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show abstract

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Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach

Abstract: Two different docked poses of two diastereoisomers accommodated in the PBLG helix. Conformational change caused by PBLG was used for generation of new ensembles of conformers for RDC analysis.

Cited by 1 publication

References 71 publications

Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

Extending molecular dynamics with dipolar NMR tensors as constraints to chiral phosphorus compounds

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