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PreprintarXiv licencearXiv

Conformational landscape of a macrocycle using enhanced sampling

  • Valentin Kasper
  • Nicole Holzmann
  • Sanjoy Ray
  • Matthias Kaiser
  • Alons Lends
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Abstract

We use replica-exchange molecular dynamics (REMD) to map the conformational free-energy landscape of the macrocyclic drug lorlatinib in explicit water and chloroform. In water a single dominant basin is recovered; in chloroform two conformational states are resolved. We use these conformers as the starting point to calculate proton chemical shifts from first principles and a continuum solvent model. The resulting population-weighted spectrum is compared directly to the experimental CDCl3 spectrum, benchmarking the computational approach against measured NMR data.

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Cite

BibTeXRIS
BibTeX
@misc{kasper2026conformational,
  title = {{Conformational landscape of a macrocycle using enhanced sampling}},
  author = {Valentin Kasper and Nicole Holzmann and Sanjoy Ray and Matthias Kaiser and Alons Lends},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2609.18524},
  eprint = {2609.18524},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.18524},
}
RIS
TY  - UNPB
TI  - Conformational landscape of a macrocycle using enhanced sampling
AU  - Valentin Kasper
AU  - Nicole Holzmann
AU  - Sanjoy Ray
AU  - Matthias Kaiser
AU  - Alons Lends
PY  - 2026
DA  - 2026/10/21
PB  - arXiv
DO  - 10.48550/arxiv.2609.18524
UR  - https://arxiv.org/abs/2609.18524
AB  - We use replica-exchange molecular dynamics (REMD) to map the conformational free-energy landscape of the macrocyclic drug lorlatinib in explicit water and chloroform. In water a single dominant basin is recovered; in chloroform two conformational states are resolved. We use these conformers as the starting point to calculate proton chemical shifts from first principles and a continuum solvent model. The resulting population-weighted spectrum is compared directly to the experimental CDCl_3 spectrum, benchmarking the computational approach against measured NMR data.
ER  -