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- Currently displaying 341 - 360 of 700 publications
Calculating rate constants and committor probabilities for transition networks by graph transformation (7 pages).
The Journal of Chemical Physics
(2009)
130
204111
(doi: 10.1063/1.3133782)
Connectivity in the potential energy landscape for binary Lennard-Jones systems
J. Chem. Phys.
(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)
Refined kinetic transition networks for the GB1 hairpin peptide.
Physical chemistry chemical physics : PCCP
(2009)
11
3341
(doi: 10.1039/b820649j)
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids
Physical Chemistry Chemical Physics
(2009)
11
2098
(doi: 10.1039/b818062h)
Simulations of rigid bodies in an angle-axis framework.
Physical chemistry chemical physics : PCCP
(2009)
11
1970
(doi: 10.1039/b818054g)
Rational design of helical architectures.
Proc. Nat. Acad. Sci. USA
(2009)
106
20164-20287
Simulations of rigid bodies in an angle-axis framework.
Phys. Chem. Chem. Phys.
(2009)
11
1970-1976
Refined kinetic transition networks for the GB1 hairpin peptide.
Phys. Chem. Chem. Phys.
(2009)
11
3341-3354
Stepwise melting of a model glass former under confinement (9 pages).
J. Chem. Phys.
(2009)
131
134504
Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials
Journal of Physical Chemistry C
(2008)
113
518
(doi: 10.1021/jp804528z)
Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide
Chem. Phys. Lett.
(2008)
466
105-115
(doi: 10.1016/j.cplett.2008.10.085)
Energy landscapes for diffusion: Analysis of cage-breaking processes (13 pages).
J. Chem. Phys.
(2008)
129
164507
(doi: 10.1063/1.2992128)
PHYS 96-Protein folding using basin-hopping and energy landscapes
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2008)
236
Folding pathways and rates for the three-stranded beta-sheet peptide Beta3s using discrete path sampling.
J Phys Chem B
(2008)
112
8760
(doi: 10.1021/jp801777p)
Characterizing the first steps of amyloid formation for the cc beta peptide
The journal of physical chemistry. B
(2008)
112
9998
(doi: 10.1021/jp801222x)
Protein structure prediction using basin-hopping
The Journal of chemical physics
(2008)
128
225106
(doi: 10.1063/1.2929833)
Structural trends in clusters of quadrupolar spheres
Molecular Physics
(2008)
106
1655
(doi: 10.1080/00268970802270067)
Energy landscape of a model discotic liquid crystal.
Physical review. E, Statistical, nonlinear, and soft matter physics
(2008)
77
051709
(doi: 10.1103/physreve.77.051709)
Comment on "Critical analysis of negative heat capacities in nanoclusters" by Michaelian K. and Santamaria-Holek I.
EPL (Europhysics Letters)
(2008)
82
43003
(doi: 10.1209/0295-5075/82/43003)
