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  • Currently displaying 1 - 20 of 558 publications
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins
S Neelamraju, DJ Wales, S Gosavi
– J Chem Inf Model
(2019)
acs.jcim.9b00007
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling
D Chakraborty, DJ Wales
– J Chem Phys
(2019)
150,
125101
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
K Röder, JA Joseph, BE Husic, DJ Wales
– Advanced Theory and Simulations
(2019)
2,
1800175
Energy Landscape for Fold-Switching in Regulatory Protein RfaH.
JA Joseph, D Chakraborty, DJ Wales
– J Chem Theory Comput
(2018)
15,
731
Computational Investigation of RNA A-Bulges Related to Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism.
DJ Wales, MD Disney, I Yildirim
– The Journal of Physical Chemistry B
(2018)
123,
57
Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide
JA Joseph, DJ Wales
– Journal of Physical Chemistry B
(2018)
122,
11906
Evolved Minimal Frustration in Multifunctional Biomolecules
K Röder, DJ Wales
– The journal of physical chemistry. B
(2018)
122,
10989
Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale
J-E Lee, JC Sang, M Rodrigues, AR Carr, MH Horrocks, S De, MN Bongiovanni, P Flagmeier, CM Dobson, DJ Wales, SF Lee, D Klenerman
– Nano Lett
(2018)
18,
7494
Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules
K Röder, DJ Wales
– The Journal of Physical Chemistry Letters
(2018)
9,
6169
Analysis of the Ub to Ub-CR transition in ubiquitin
K Röder, DJ Wales
– Biochemistry
(2018)
57,
6180
Effects of random pinning on the potential energy landscape of a supercooled liquid.
SP Niblett, VK de Souza, RL Jack, DJ Wales
– Journal of Chemical Physics
(2018)
149,
114503
Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics.
WTS Cole, Ö Yönder, AA Sheikh, RS Fellers, MR Viant, RJ Saykally, JD Farrell, DJ Wales
– The journal of physical chemistry. A
(2018)
122,
7421
Proline provides site-specific flexibility for in vivo collagen
WY Chow, CJ Forman, D Bihan, AM Puszkarska, R Rajan, DG Reid, DA Slatter, LJ Colwell, DJ Wales, RW Farndale, MJ Duer
– Scientific reports
(2018)
8,
13809
Computational Studies of the Mechanical Stability for Single-Strand Break DNA.
P Krupa, DJ Wales, AK Sieradzan
– Journal of Physical Chemistry B
(2018)
122,
8166
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
4271
Predicting Pathways between Distant Configurations for Biomolecules
K Roder, DJ Wales
– JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
14,
4271
The energy landscapes of mini-dumbbell DNA octanucleotides
JS Klimavicz, K Röder, DJ Wales
– J Chem Theory Comput
(2018)
14,
3870
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat.
CL Vaillant, DJ Wales, SC Althorpe
– The Journal of chemical physics
(2018)
148,
234102
Exotic bilayer crystals in a strong magnetic field
WN Faugno, AJ Duthie, DJ Wales, JK Jain
– Physical Review B
(2018)
97,
245424
Loss surface of XOR artificial neural networks.
D Mehta, X Zhao, EA Bernal, DJ Wales
– Physical review. E
(2018)
97,
052307