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- Currently displaying 241 - 260 of 689 publications
Proton Transfer Pathways, Energy Landscape, and Kinetics in Creatine-Water Systems
The Journal of Physical Chemistry B
(2014)
118
1969
(doi: 10.1021/jp410172k)
A Kinetic Approach to the Sequence–Aggregation Relationship in Disease-Related Protein Assembly
Journal of Physical Chemistry B
(2014)
118
1003
(doi: 10.1021/jp412648u)
Exploring energy landscapes: From molecular to mesoscopic systems
Phys Chem Chem Phys
(2014)
16
5014
(doi: 10.1039/c3cp52603h)
Design principles for Bernal spirals and helices with tunable pitch
Nanoscale
(2014)
6
9448
(doi: 10.1039/c4nr00324a)
A conformational factorisation approach for estimating the binding free energies of macromolecules
Phys Chem Chem Phys
(2014)
16
2842
(doi: 10.1039/c3cp53537a)
Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods
Biophysical Journal
(2014)
106
256A
(doi: 10.1016/j.bpj.2013.11.1505)
Observation time scale, free-energy landscapes, and molecular symmetry.
Proceedings of the National Academy of Sciences of the United States of America
(2013)
111
617
(doi: 10.1073/pnas.1319599111)
Communication: a new paradigm for structure prediction in multicomponent systems.
J Chem Phys
(2013)
139
221101
(doi: 10.1063/1.4843956)
Potential energy landscapes for the 2D XY model: Minima, transition states, and pathways
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4830400)
Communication: Kinetics of chemical ordering in ag-au and ag-ni nanoalloys
Journal of Chemical Physics
(2013)
139
111102
(doi: 10.1063/1.4821582)
Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling
Chemical Physics Letters
(2013)
584
1
(doi: 10.1016/j.cplett.2013.07.066)
Exploring energy landscapes: Metrics, pathways, and normal-mode analysis for rigid-body molecules
Journal of Chemical Theory and Computation
(2013)
9
4026
(doi: 10.1021/ct400403y)
A left-handed building block self-assembles into right- and left-handed helices
Rsc Advances
(2013)
3
12905
(doi: 10.1039/c3ra41813h)
Energy landscapes and global thermodynamics for alanine peptides.
The Journal of chemical physics
(2013)
139
121909
(doi: 10.1063/1.4813627)
Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles
Soft Matter
(2013)
9
5407
(doi: 10.1039/c3sm50711d)
Visualizing basins of attraction for different minimization algorithms
J Phys Chem B
(2013)
117
12717
(doi: 10.1021/jp312457a)
Local frustration determines molecular and macroscopic helix structures
Journal of Physical Chemistry B
(2013)
117
7918
(doi: 10.1021/jp4040503)
Communication: Certifying the potential energy landscape
The Journal of chemical physics
(2013)
138
171101
(doi: 10.1063/1.4803162)
Defect Motifs for Constant Mean Curvature Surfaces
Physical review letters
(2013)
110
165502
