Statistical analysis of ion mobility spectrometry. I. Unbiased and guided replica-exchange molecular dynamics

Journal of the American Society for Mass Spectrometry

Volumn 23, Issue 2, 2012, Pages 386-396

  Chirot, Fabien ^a,b,d   Calvo, Florent ^a,b   Albrieux, Florian ^a,b   Lemoine, Jérôme ^a,b   Tsybin, Yury O ^c   Dugourd, Philippe ^a,b  

^a UNIVERSITÉ DE LYON   (France)

^b CNRS   (France)

^c EPFL   (Switzerland)

^d Institut des Sciences Analytiques   (France)

Author keywords

Biomolecules; Ion Mobility; Molecular Dynamics; Structural Assignation; Umbrella Sampling; WHAM

Indexed keywords

CLOSE-IN; COMPUTER MODELING; CROSS-SECTION DISTRIBUTION; ENERGY LANDSCAPE; FORCE FIELDS; GYRATION RADII; ION MOBILITY; ION MOBILITY SPECTROMETRY; ITS EFFICIENCIES; ORDER PARAMETER; PROTONATED; REPLICA-EXCHANGE MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL ASSIGNATION; STRUCTURAL ASSIGNMENTS; UMBRELLA SAMPLING; WEIGHTED HISTOGRAM; WHAM;

BIOMOLECULES; DYNAMICS; ION EXCHANGE; IONS; PROTONATION; SPECTROMETRY; STATISTICAL METHODS;

MOLECULAR DYNAMICS;

ALANINE; BRADYKININ; POLYALANINE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; COMPUTER MODEL; CONFORMATION; CONTROLLED STUDY; HISTOGRAM; ION MOBILITY SPECTROMETRY; MACROMOLECULE; MASS SPECTROMETRY; MOLECULAR DYNAMICS; PROTEIN STABILITY; PROTEIN STRUCTURE; PROTON TRANSPORT; SIMULATION; STATISTICAL ANALYSIS; TIME OF FLIGHT MASS SPECTROMETRY;

IONS; MASS SPECTROMETRY; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN CONFORMATION; PROTEIN STABILITY;

EID: 84856275111     PISSN: 10440305     EISSN: 18791123     Source Type: Journal    
DOI: 10.1007/s13361-011-0281-y     Document Type: Article

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