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- Currently displaying 221 - 240 of 694 publications
Energy landscapes of a hairpin peptide including NMR chemical shift restraints.
Phys Chem Chem Phys
(2015)
17
20250
(doi: 10.1039/c5cp01259g)
Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory.
Journal of Membrane Biology
(2015)
248
611
(doi: 10.1007/s00232-015-9802-0)
Exploring the potential energy landscape of the Thomson problem via Newton homotopies.
J Chem Phys
(2015)
142
194113
(doi: 10.1063/1.4921163)
Quasi-combinatorial energy landscapes for nanoalloy structure optimisation.
Physical chemistry chemical physics : PCCP
(2015)
17
28331
(doi: 10.1039/c5cp01198a)
Equilibrium molecular thermodynamics from Kirkwood sampling.
J Phys Chem B
(2015)
119
6155
(doi: 10.1021/acs.jpcb.5b01800)
Structures and Energy Landscapes of Hydrated Sulfate Clusters.
J Chem Theory Comput
(2015)
11
2377
(doi: 10.1021/acs.jctc.5b00151)
Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses
Journal of chemical theory and computation
(2015)
11
2307
(doi: 10.1021/ct5010565)
Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
Journal of Chemical Physics
(2015)
142
130901
(doi: 10.1063/1.4916307)
Exploiting the potential energy landscape to sample free energy
Wiley Interdisciplinary Reviews Computational Molecular Science
(2015)
5
273
(doi: 10.1002/wcms.1217)
Harmonic superposition method for grand- canonical ensembles
Chemical Physics Letters
(2015)
623
17
(doi: 10.1016/j.cplett.2015.01.041)
Design of a Kagome lattice from soft anisotropic particles
Soft matter
(2015)
11
6663
(doi: 10.1039/c5sm01191d)
Energy landscapes, folding mechanisms, and kinetics of RNA tetraloop hairpins.
J Am Chem Soc
(2014)
52
18052
(doi: 10.1021/ja5100756)
Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.
J Chem Theory Comput
(2014)
10
5476
(doi: 10.1021/ct5008718)
The effect of dispersion damping functions on the structure of water clusters
Chemical Physics
(2014)
444
23
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations.
Journal of chemical theory and computation
(2014)
10
5599
(doi: 10.1021/ct500797a)
Direct observation of intermediates in a thermodynamically controlled solid-state dynamic covalent reaction
Journal of the American Chemical Society
(2014)
136
16156
(doi: 10.1021/ja500707z)
Structure prediction for multicomponent materials using biminima.
Phys Rev Lett
(2014)
113
156102
Large-Scale Density Functional Theory Transition State Searching in Enzymes.
The journal of physical chemistry letters
(2014)
5
3614
(doi: 10.1021/jz5018703)
