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Helical arylamide foldamers: structure prediction by molecular dynamics simulationsElectronic supplementary information (ESI) available: Percentage of helical conformation/fully H-bonded conformation; selected initial structures and snapshots from simulations; examples of MD trajectories with snapshots. Parameters in AMBER frcmod format and AMBER library files for arylamide residues are available upon request. See DOI: 10.1039/c4nj01925c
Online Contents | 2015| -
Hyperconjugation not steric repulsion leads to the staggered structure of ethane
National licenceNature Publishing Group | 2001| -
Helix handedness inversion in arylamide foldamers: elucidation and free energy profile of a hopping mechanism
National licenceRoyal Society of Chemistry | 2015| -
Mechanistic and dynamic insights into ligand encapsulation by helical arylamide foldamers
National licenceRoyal Society of Chemistry | 2014| -
Structure and dynamics of the aluminum chlorohydrate polymer Al13O4(OH)24(H2O)12Cl7
Online Contents | 2004| -
Helical arylamide foldamers: structure prediction by molecular dynamics simulations
National licenceRoyal Society of Chemistry | 2015| -
Analysis of the Gearing−Antigearing Torsional Fundamental Energy Gap in Dimethyl Ether †
American Chemical Society | 2003| -
Exchange repulsion increases internal rotation floppiness
National licenceAmerican Institute of Physics | 2001| -
Gauche Effect in 1,2-Difluoroethane. Hyperconjugation, Bent Bonds, Steric Repulsion
American Chemical Society | 2005| -
Flexing analysis of ethane internal rotation energetics
National licenceAmerican Institute of Physics | 1999|
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