Rapid and precise measurements of gas-phase basicity of peptides and proteins at atmospheric pressure by electronic spray ionization-mass spectrometry
Article Abstract:
The depropotation reactions of peptide and protein ions are analyzed by introducing volatile reference bases at atmospheric pressure between electrosonic spray ionization (ESSI) source and the inlet of a hybrid quadrupole time-of-flight mass spectrometer. The ESSI-mass spectroscopy (MS) has helped in measuring the apparent gas-phase basicity G[B.sub.app] of peptides and proteins at atmospheric pressure with good sensitivity.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions
Article Abstract:
Ab initio molecular dynamics simulations are employed to study the structural and proton transport properties of methanol-water mixtures. Structural characteristics analyzed at two different methanol mole fractions reveal enhanced structuring of water as the methanol mole fraction increases in agreement with recent neutron diffraction experiments.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics
Article Abstract:
Adiabatic free-energy dynamics (AFED) are used to generate the Ramachandran free-energy surfaces of the alanine di- and tripeptides in a vacuum and in solution using the CHARMM22 force field. It was found that the AFED method could be a powerful tool for studying multidimensional free-energy surfaces in complex systems.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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