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Updated: May 28, 2025

High-Pressure NMR Experiments for Detecting Protein Low-Lying Conformational States
Published on: June 29, 2021
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures
Felix Zeller1, Philipp Pracht2, Tim Neudecker1,3,4
1University of Bremen, Institute for Physical and Theoretical Chemistry, Leobener Str. 6, D-28359 Bremen, Germany.
Abstract:
Conformational sampling is nowadays a standard routine in computational chemistry. Within this work, we present a method to perform conformational sampling for systems exposed to elevated pressures within the CREST program, allowing us to model pressure-induced changes of molecular ensembles and structural parameters. For this purpose, we extend the molecular Hamiltonian with the PV (pressure times volume) term, using the solvent-accessible volume. The volume computation is performed within the new standalone library libpvol. A first application shows good agreement with experimental data and provides a reasonable explanation for severe pressure-induced structural and spectroscopic changes of the molecules dichloroethane and tetra(4-methoxyphenyl)ethylene.
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