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  • Currently displaying 1 - 20 of 562 publications
Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra.
D Zhang, TK Ronson, S Güryel, JD Thoburn, DJ Wales, JR Nitschke
– Journal of the American Chemical Society
(2019)
jacs.9b07307
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent.
S Xiao, H Liang, DJ Wales
– The Journal of Physical Chemistry Letters
(2019)
10,
4829
Go-Kit: A Tool to Enable Energy Landscape Exploration of Proteins
S Neelamraju, DJ Wales, S Gosavi
– J Chem Inf Model
(2019)
59,
1703
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling
D Chakraborty, DJ Wales
– Journal of Chemical Physics
(2019)
150,
125101
Energy Landscape for Fold-Switching in Regulatory Protein RfaH.
JA Joseph, D Chakraborty, DJ Wales
– Journal of Chemical Theory and Computation
(2019)
15,
731
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
Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism
DJ Wales, MD Disney, I Yildirim
– J Phys Chem B
(2019)
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
– J Phys Chem 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 letters
(2018)
18,
7494
Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules.
K Röder, DJ Wales
– J Phys Chem Lett
(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
– 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
– Sci Rep
(2018)
8,
13809
Computational Studies of the Mechanical Stability for Single-Strand Break DNA
P Krupa, DJ Wales, AK Sieradzan
– The 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
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(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