Benchmarking of density functionals for a soft but accurate prediction and assignment of1H and13C NMR chemical shifts in organic and biological molecules

2016 ◽  
Vol 38 (2) ◽  
pp. 87-92 ◽  
Author(s):  
Enrico Benassi
Keyword(s):  
Chemical Shifts ◽  
Accurate Prediction ◽  
Biological Molecules ◽  
Density Functionals ◽  
Nmr Chemical Shifts

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals NMRDSP: An Accurate Prediction of Protein Shape Strings from NMR Chemical Shifts and Sequence Data

PLoS ONE ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. e83532 ◽  
Author(s):  
Wusong Mao ◽  
Peisheng Cong ◽  
Zhiheng Wang ◽  
Longjian Lu ◽  
Zhongliang Zhu ◽  
...  
Keyword(s):  
Sequence Data ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Protein Shape

scholarly journals Accurate prediction of chemical shifts for aqueous protein structure on “Real World” data

2020 ◽  
Vol 11 (12) ◽  
pp. 3180-3191 ◽  
Author(s):  
Jie Li ◽  
Kochise C. Bennett ◽  
Yuchen Liu ◽  
Michael V. Martin ◽  
Teresa Head-Gordon
Keyword(s):  
Protein Structure ◽  
Chemical Shift ◽  
Real World ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Data Sets ◽  
Real World Data ◽  
World Data ◽  
Nmr Chemical Shifts

UCBShift predicts NMR chemical shifts of proteins that exceeds accuracy of other popular chemical shift predictors on real-world data sets.

Rapid, Accurate and Simple Model to Predict NMR Chemical Shifts for Biological Molecules

2010 ◽  
Vol 114 (49) ◽  
pp. 16388-16392 ◽  
Author(s):  
Zeinab Atieh ◽  
Monique Aubert-Frécon ◽  
Abdul-Rahman Allouche
Keyword(s):  
Simple Model ◽  
Chemical Shifts ◽  
Biological Molecules ◽  
Nmr Chemical Shifts

scholarly journals General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT

2020 ◽  
Vol 60 (8) ◽  
pp. 3746-3754 ◽  
Author(s):  
Peng Gao ◽  
Jun Zhang ◽  
Qian Peng ◽  
Jie Zhang ◽  
Vassiliki-Alexandra Glezakou
Keyword(s):  
Machine Learning ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts
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