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Currently displaying 221 - 240 of 704 publications

Grand and Semigrand Canonical Basin-Hopping.

F Calvo, D Schebarchov, DJ Wales

J Chem Theory Comput

(2015)

902

(doi: 10.1021/acs.jctc.5b00962)

How to make a porphyrin flip: Dynamics of asymmetric porphyrin oligomers

C Shang, JM Philpott, N Bampos, PD Barker, DJ Wales

Physical chemistry chemical physics : PCCP

(2015)

27094

(doi: 10.1039/C5CP04636J)

Computational Investigation of RNA CUG Repeats Responsible for Myotonic Dystrophy 1

I Yildirim, D Chakraborty, MD Disney, DJ Wales, GC Schatz

Journal of chemical theory and computation

(2015)

4943

(doi: 10.1021/acs.jctc.5b00728)

Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li_0.5MnO₂

ID Seymour, S Chakraborty, DS Middlemiss, DJ Wales, CP Grey

Chemistry of Materials

(2015)

5550

(doi: 10.1021/acs.chemmater.5b01674)

Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.

B Fačkovec, E Vanden-Eijnden, DJ Wales

The Journal of Chemical Physics

(2015)

143

044119

(doi: 10.1063/1.4926940)

Hydroxyproline Ring Pucker Causes Frustration of Helix Parameters in the Collagen Triple Helix.

WY Chow, D Bihan, CJ Forman, DA Slatter, DG Reid, DJ Wales, RW Farndale, MJ Duer

Sci Rep

(2015)

12556

(doi: 10.1038/srep12556)

Energy landscapes of a hairpin peptide including NMR chemical shift restraints.

JM Carr, CS Whittleston, DC Wade, DJ Wales

Phys Chem Chem Phys

(2015)

20250

(doi: 10.1039/c5cp01259g)

Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory

Z Cournia, TW Allen, I Andricioaei, B Antonny, D Baum, G Brannigan, N-V Buchete, JT Deckman, L Delemotte, C Del Val, R Friedman, P Gkeka, H-C Hege, J Hénin, MA Kasimova, A Kolocouris, ML Klein, S Khalid, MJ Lemieux, N Lindow, M Roy, J Selent, M Tarek, F Tofoleanu, S Vanni, S Urban, DJ Wales, JC Smith, A-N Bondar

The Journal of Membrane Biology

(2015)

248

611

(doi: 10.1007/s00232-015-9802-0)