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The Journal of Physical Chemistry B, ISSN 1520-6106, 10/2018, Volume 122, Issue 41, pp. 9549 - 9554
The effect of secondary structure on the soft landing process is investigated through direct dynamics simulations of AcA7K and AcKA7 colliding with a... 
CHEMICAL-DYNAMICS SIMULATIONS | MASS-SELECTED IONS | ASSEMBLED MONOLAYER SURFACES | CLASSICAL TRAJECTORY SIMULATIONS | CHEMISTRY, PHYSICAL | INDUCED DISSOCIATION | ENERGY-TRANSFER | ORGANIC-SURFACES | COLLISIONS
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 6/2016, Volume 45, Issue 13, pp. 3595 - 368
There are two components to the review presented here regarding simulations of collisions of protonated peptide ions peptide-H + with organic surfaces. One is... 
GLYCINE | DIALANINE | DIAMOND | SHATTERING FRAGMENTATION | COVALENT IMMOBILIZATION | FORCE-FIELD | MODEL | SELF-ASSEMBLED MONOLAYER | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | DIGLYCINE | Potential energy | Simulation | Peptides | Dynamics | Collisions | Trajectories | Energy transfer | Dissociation energy
Journal Article
Nature Chemistry, ISSN 1755-4330, 05/2009, Volume 1, Issue 2, pp. 103 - 104
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
Journal Article
JAMA Internal Medicine, ISSN 2168-6106, 03/2017, Volume 177, Issue 3, pp. 399 - 406
Journal Article
Chemical Society reviews, ISSN 0306-0012, 07/2016, Volume 45, Issue 13, pp. 3595 - 3608
There are two components to the review presented here regarding simulations of collisions of protonated peptide ions peptide-H(+) with organic surfaces. One is... 
Protons | Thermodynamics | Ions - chemistry | Quantum Theory | Models, Chemical | Peptides - chemistry | Surface Properties | Organic Chemicals - chemistry | Energy Transfer
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 07/2009, Volume 113, Issue 26, pp. 7543 - 7547
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2017, Volume 121, Issue 27, pp. 14628 - 14635
Previous simulations have provided insight into reactive landing (RL) of protonated peptides on chemically modified organic self-assembled monolayer (SAM)... 
H-ATOM ASSOCIATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | PEPTIDE IONS | ORGANIC-SURFACES | MASS-SELECTED IONS | CLASSICAL TRAJECTORY SIMULATIONS | SHATTERING FRAGMENTATION | ENERGY-TRANSFER | INDUCED DISSOCIATION | MOLECULAR-DYNAMICS SIMULATIONS | PROTONATED DIALANINE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2010, Volume 133, Issue 10, pp. 101105 - 101105-4
We present a two-dimensional potential surface for the isomerization in the hydroperoxyl radical HO 2 and calculate the vibrational spectrum. We then show that... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 7, pp. 074108 - 074108-11
We present a two-dimensional model for isomerization in the hydroperoxyl radical (HO 2 ). We then show that spectroscopic fitting Hamiltonians are capable of... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2009, Volume 113, Issue 26, pp. 7543 - 7547
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 09/2015, Volume 637, pp. 83 - 87
Simulations of surface induced dissociation (SID) of protonated peptides have provided significant insight into the energy transfer and mechanism of SID;... 
ASSEMBLED MONOLAYER SURFACES | CLASSICAL TRAJECTORY SIMULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | IONS | ENERGY-TRANSFER | MODEL | FRAGMENTATION | EFFICIENCY | COLLISIONS | DIGLYCINE | Peptides | Lysine
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2018, Volume 39, Issue 23, pp. 1922 - 1930
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2009, Volume 131, Issue 47, pp. 17185 - 17193
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2016, Volume 120, Issue 42, pp. 8211 - 8227
Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory, were performed to study the thermal dissociation of the doubly... 
Physics | Chemical Physics
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 08/2016, Volume 7, Issue 16, pp. 3142 - 3150
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2008, Volume 129, Issue 16, pp. 164317 - 164317-9
We extend the reaction surface Hamiltonian model for double proton tunneling in formic acid dimer to include all in-plane modes, except the two CH stretch... 
Journal Article