Evaluating amber force fields using computed NMR chemical shifts

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.25350 ◽

2017 ◽

Vol 85 (10) ◽

pp. 1944-1956 ◽

Author(s):

David R. Koes ◽

John K. Vries

Keyword(s):

Force Fields ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Amber Force Fields

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

10.26226/morressier.5f6c5f439b74b699bf390ad2 ◽

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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Faculty Opinions recommendation of Protein structure determination from NMR chemical shifts.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1091126.544522 ◽

2007 ◽

Author(s):

Thomas Szyperski

Keyword(s):

Protein Structure ◽

Structure Determination ◽

Chemical Shifts ◽

Protein Structure Determination ◽

Nmr Chemical Shifts

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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

Dalton Transactions ◽

10.1039/c3dt53594k ◽

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 ◽

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.

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Benchmark density functional theory calculations of 13 C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z‐S

International Journal of Quantum Chemistry ◽

10.1002/qua.26639 ◽

2021 ◽

Author(s):

Valentin A. Semenov ◽

Leonid B. Krivdin

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

C Nmr ◽

Antimalarial Compounds

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Computational Protocols for the 19F NMR Chemical Shifts. Part 1: Methodological Aspects

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2020.109625 ◽

2020 ◽

Vol 238 ◽

pp. 109625

Author(s):

Sergei V. Fedorov ◽

Leonid B. Krivdin

Keyword(s):

Chemical Shifts ◽

19F Nmr ◽

Nmr Chemical Shifts ◽

Methodological Aspects

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Assessment of AMBER Force Fields for Simulations of ssDNA

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00931 ◽

2021 ◽

Vol 17 (2) ◽

pp. 1208-1217

Author(s):

Thomas J. Oweida ◽

Ho Shin Kim ◽

Johnny M. Donald ◽

Abhishek Singh ◽

Yaroslava G. Yingling

Keyword(s):

Force Fields ◽

Amber Force Fields

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Carbon-13 NMR chemical shifts and relaxation times as a probe of structural and dynamic properties in alkali and alkaline earth metal cryptate complexes

The Journal of Organic Chemistry ◽

10.1021/jo00178a023 ◽

1984 ◽

Vol 49 (4) ◽

pp. 688-690 ◽

Author(s):

Luis Echegoyen ◽

Angel Kaifer ◽

H. Dupont Durst ◽

George W. Gokel

Keyword(s):

Alkaline Earth ◽

Dynamic Properties ◽

Chemical Shifts ◽

Relaxation Times ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Nmr Chemical Shifts

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Theoretical evidence for the major isomers of fullerene C84 based on 13C NMR chemical shifts

New Journal of Chemistry ◽

10.1039/b004944l ◽

2000 ◽

Vol 24 (10) ◽

pp. 741-743 ◽

Author(s):

Guangyu Sun ◽

Miklos Kertesz

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Theoretical Evidence

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Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01425-x ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 55-59 ◽

Author(s):

Martin Kaupp ◽

Olga L. Malkin ◽

Vladimir G. Malkin

Keyword(s):

13C Nmr ◽

Electron Correlation ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Hydrogen/Deuterium-Isotope Effects on NMR Chemical Shifts and Symmetry of Homoconjugated Hydrogen-Bonded Ions in Polar Solution

Journal of the American Chemical Society ◽

10.1021/ja0017615 ◽

2000 ◽

Vol 122 (51) ◽

pp. 12878-12879 ◽

Author(s):

Parwin Schah-Mohammedi ◽

Ilja G. Shenderovich ◽

Carsten Detering ◽

Hans-Heinrich Limbach ◽

Peter M. Tolstoy ◽

...

Keyword(s):

Chemical Shifts ◽

Isotope Effects ◽

Polar Solution ◽

Nmr Chemical Shifts ◽

Hydrogen Deuterium ◽

Deuterium Isotope Effects ◽

Hydrogen Bonded

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