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- Currently displaying 341 - 360 of 682 publications
Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling.
The Journal of Physical Chemistry B
(2008)
112
2456
(doi: 10.1021/jp076628e)
Structural trends in clusters of quadrupolar spheres.
Mol. Phys.
(2008)
106
1655-1664
Relaxation of caloric curves on complex potential energy surfaces (10 pages).
J. Chem. Phys.
(2008)
128
154501
Pathways for Conformational Change in Nitrogen Regulatory Protein C from Discrete Path Sampling.
J. Phys. Chem. B
(2008)
112
2456-2465
Protein structure prediction using basin-hopping (9 pages).
J. Chem. Phys.
(2008)
128
225106
Implicit solvent models and the energy landscape for aggregation of the amyloidogenic KFFE peptide
J. Chem. Theor. Comput.
(2008)
4
657-672
Geometry optimization for peptides and proteins: comparison of Cartesian and internal coordinates.
The Journal of Chemical Physics
(2007)
127
234105
(doi: 10.1063/1.2807227)
Thermodynamics and kinetics of aggregation for the GNNQQNY peptide
J Am Chem Soc
(2007)
129
16005
(doi: 10.1021/ja075346p)
Comparison of double-ended transition state search methods.
Journal of Chemical Physics
(2007)
127
134102
(doi: 10.1063/1.2767621)
Helix Self-Assembly from Anisotropic Molecules
Phys Rev Lett
(2007)
99
086106
Exploring energy landscapes with explicit and implicit water
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
Equilibrium density of states and thermodynamic properties of a model glass former
J Chem Phys
(2007)
127
044508
(doi: 10.1063/1.2749725)
Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour
European Physical Journal D
(2007)
43
57
(doi: 10.1140/epjd/e2007-00092-x)
Energy landscapes for water clusters in a uniform electric field (13 pages).
J. Chem. Phys.
(2007)
126
054506
(doi: 10.1063/1.2429659)
Theory of C2Hx species on Pt{110} (1x2): reaction pathways for dehydrogenation.
The Journal of chemical physics
(2007)
126
044710
(doi: 10.1063/1.2429068)
Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour
Eur. Phys. J. D
(2007)
43
57-60
Thermodynamics and Kinetics of Aggregation for the GNNQQNY Peptide.
J. Amer. Chem. Soc.
(2007)
129
16005-16014
Structure and dynamics of spherical crystals characterized for the Thomson problem.
Physical Review B Condensed Matter and Materials Physics
(2006)
74
212101
(doi: 10.1103/physrevb.74.212101)
Thermodynamics of water octamer in a uniform electric field.
Journal of Chemical Physics
(2006)
125
224302
(doi: 10.1063/1.2400853)
