Features of spatial structures of cyclosporins D, E and G revealed by NMR and MD simulations

[1]  V. Klochkov,et al.  Comparison of cyclosporin variants B-E based on their structural properties and activity in mitochondrial membranes. , 2020, Biochemical and Biophysical Research Communications - BBRC.

[2]  A. Dyshin,et al.  High-pressure NMR spectroscopy in studies of the conformational composition of small molecules in supercritical carbon dioxide , 2020, 2003.09630.

[3]  V. Klochkov,et al.  Conformational Variability of Cyclosporin C Dissolved in Dimethylformamide , 2019, BioNanoScience.

[4]  T. Parella.  Towards perfect NMR: Spin‐echo versus perfect‐echo building blocks , 2018, Magnetic resonance in chemistry : MRC.

[5]  L. A. D. Carvalho,et al.  Determination of preferred conformations of mefenamic acid in DMSO by NMR spectroscopy and GIAO calculation , 2019 .

[6]  V. Klochkov,et al.  Spatial Structure and Conformational Mobility of Seven-Membered Cyclic Acetals and Ketals Containing Pyridoxine Moiety in Solution by NMR Methods , 2018, BioNanoScience.

[7]  D. Craik,et al.  Conformational Flexibility Is a Determinant of Permeability for Cyclosporin. , 2018, The journal of physical chemistry. B.

[8]  D. Lai,et al.  Structural Diversity and Biological Activities of Fungal Cyclic Peptides, Excluding Cyclodipeptides , 2017, Molecules.

[9]  Chunyan Qi,et al.  Molecular dynamics simulations and 2D-NOESY spectroscopy studied on conformational features of ACE-inhibitory tripeptide Gly-Glu-Phe in aqueous and DMSO solutions , 2016 .

[10]  Berk Hess,et al.  GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers , 2015 .

[11]  V. Klochkov,et al.  Observation of Conformational Exchange in Cyclosporin in Media of Varying Polarity by NMR Spectroscopy , 2014 .

[12]  Alex Rodriguez,et al.  Conformational diversity in contryphans from Conus venom: cis-trans isomerisation and aromatic/proline interactions in the 23-membered ring of a 7-residue peptide disulfide loop. , 2013, Chemistry.

[13]  Peter M. Kasson,et al.  GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit , 2013, Bioinform..

[14]  Stefan Berger,et al.  Spatial structure of cyclosporin A and insight into its flexibility , 2013 .

[15]  Kate A. Stafford,et al.  Interpreting protein structural dynamics from NMR chemical shifts. , 2012, Journal of the American Chemical Society.

[16]  R. Laatikainen,et al.  Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction , 2012, Journal of Biomolecular NMR.

[17]  G. Bodenhausen,et al.  Spin echo NMR spectra without J modulation. , 2012, Chemical communications.

[18]  J. Spatafora,et al.  Phylogenetic classification of Cordyceps and the clavicipitaceous fungi , 2007, Studies in mycology.

[19]  G. Marius Clore,et al.  Using Xplor-NIH for NMR molecular structure determination , 2006 .

[20]  S. Mammi,et al.  Structural characterization of cyclic kallidin analogues in DMSO by nuclear magnetic resonance and molecular dynamics , 2005, Journal of peptide science : an official publication of the European Peptide Society.

[21]  Conrad C. Huang,et al.  UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..

[22]  E. Wilson.  PLUMBING THE OCEAN DEPTHS FOR DRUGS , 2003 .

[23]  Charles D Schwieters,et al.  The Xplor-NIH NMR molecular structure determination package. , 2003, Journal of magnetic resonance.

[24]  Hugo Kubinyi,et al.  Chemical similarity and biological activities , 2002 .

[25]  S. Matsuda,et al.  Mechanisms of action of cyclosporine. , 2000, Immunopharmacology.

[26]  V. Dive,et al.  Accounting for Conformational Variability in NMR Structure of Cyclopeptides: Ensemble Averaging of Interproton Distance and Coupling Constant Restraints , 1997 .

[27]  R. Humber,et al.  Tolypocladium inflatum is the anamorph of Cordyceps subsessilis , 1996 .

[28]  M. Minch.  Orientational dependence of vicinal proton‐proton NMR coupling constants: The Karplus relationship , 1994 .

[29]  M. Schreier,et al.  Molecular Mechanisms of Immunosuppression by Cyclosporins , 1993, Annals of the New York Academy of Sciences.

[30]  C. Dalvit,et al.  Conformation of cyclosporin A in polar solvents. , 2009, International journal of peptide and protein research.

[31]  J. Carver,et al.  NMR studies of the Na+, Mg2+ and Ca2+ complexes of cyclosporin A , 1992 .

[32]  J. Bissett.  Notes on Tolypocladium and related genera , 1983 .

[33]  Richard R. Ernst,et al.  Investigation of exchange processes by two‐dimensional NMR spectroscopy , 1979 .

[34]  W. Gams.  Tolypocladium, eine Hyphomycetengattung mit geschwollenen Phialiden , 1971 .