De novo NMR pulse sequence design using Monte-Carlo optimization techniques

Peptoid-based macrodiscs of variable lipid composition for structural studies of membrane proteins by oriented-sample solid-state NMR

“…Fig. 5 B shows an overlay of 1 H- 15 N ROULETTE ( Lapin and Nevzorov, 2020 ) spectra of Pf1 measured in DPPC macrodiscs (black contours) with the previous spectra from Fig. 3 A measured for DMPC/DMPG peptoid macrodiscs.…”

“…The total sample volume is 124 μL. 2D NMR spectra of Pf1 coat protein have been measured using the ROULETTE two-dimensional (2D) separated local field (SLF) sequence correlating the amide 15 N chemical shifts with their 1 H- 15 N dipolar couplings ( Lapin and Nevzorov, 2020 ).…”

The exposome paradigm to predict environmental health in terms of systemic homeostasis and resource balance based on NMR data science

“…240 By parallelising code to run on graphics processing units (GPUs), ML and simulation may be accelerated, opening new frontiers in NMR data science. GPU computing has been applied to Monte Carlo simulation, 241,242 prediction of NMR chemical shis, 243,244 calculating the diffusion tensor for exible molecules, deep learning for metabolomics, 245 de novo pulse sequence design in solid-state NMR, 246 reconstruction of non-uniformly sampled NMR spectra 230,231 and denoising. 235,247 GPU computing is readily available through a workstation-class machine or cloud computing services (e.g., Amazon Web Service, Google Cloud Platform, Microso Azure).…”