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- Currently displaying 301 - 320 of 682 publications
The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein
Plos Computational Biology
(2010)
6
30
(doi: 10.1371/journal.pcbi.1000835)
Modelling the internal structure of nascent soot particles
Combustion and Flame
(2010)
157
909
Hydrogen on graphene under stress: Molecular dissociation and gap opening
Physical Review B Condensed Matter and Materials Physics
(2010)
81
075425
(doi: 10.1103/PhysRevB.81.075425)
Interpolation schemes for peptide rearrangements
The Journal of chemical physics
(2010)
132
054101
(doi: 10.1063/1.3273617)
Energy landscapes: some new horizons.
Curr Opin Struct Biol
(2010)
20
3
(doi: 10.1016/j.sbi.2009.12.011)
Symmetrization of the AMBER and CHARMM force fields.
Journal of Computational Chemistry
(2010)
31
1402
(doi: 10.1002/jcc.21425)
Emergent Complexity from Simple Anisotropic Building Blocks: Shells, Tubes, and Spirals
ACS Nano
(2010)
4
219-228
(doi: 10.1021/nn9013565)
Energy Landscapes: Some New Horizons
Curr. Op. Struct. Biol.
(2010)
20
3-10
Interpolation schemes for peptide rearrangements (9 pages).
J. Chem. Phys.
(2010)
132
054101
Global minima of transition metal clusters described by Finnis-Sinclair potentials: A comparison with semi-empirical molecular orbital theory
Philosophical Magazine
(2009)
89
3311
(doi: 10.1080/14786430903270668)
Rational design of helical architectures
Proceedings of the National Academy of Sciences of the United States of America
(2009)
106
20164
(doi: 10.1073/pnas.0906676106)
Stepwise melting of a model glass former under confinement.
The Journal of Chemical Physics
(2009)
131
134504
(doi: 10.1063/1.3239468)
Mechanisms for H2 reduction on the PdO{101} surface and the Pd{100}-(√5 × √5)R27°-O surface oxide
The Journal of Physical Chemistry C
(2009)
113
16757
(doi: 10.1021/jp904693t)
Mechanisms for H-2 Reduction on the PdO{101} Surface and the Pd{100}-(root 5 x root 5)R27 degrees-O Surface Oxide
The Journal of Physical Chemistry C
(2009)
113
16757
(doi: 10.1021/jp904693t)
The kinetics and structure of protein energy landscape
ABSTR PAP AM CHEM S
(2009)
238
Theory of NH x ± H Reactions on Fe{211}
Journal of Physical Chemistry C
(2009)
113
15274
(doi: 10.1021/jp9034248)
Calculating rate constants and committor probabilities for transition networks by graph transformation.
Journal of Chemical Physics
(2009)
130
204111
(doi: 10.1063/1.3133782)
Connectivity in the potential energy landscape for binary Lennard-Jones systems.
The Journal of Chemical Physics
(2009)
130
194508
(doi: 10.1063/1.3131690)
Computer Simulations of Peptides from the p53 DNA Binding Domain.
Journal of Chemical Theory and Computation
(2009)
5
1380
(doi: 10.1021/ct8005387)
