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  • Currently displaying 1 - 20 of 562 publications
Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes
S Xiao, DJ Sharpe, D Chakraborty, DJ Wales
– The Journal of Physical Chemistry Letters
(2019)
6771
Identifying mechanistically distinct pathways in kinetic transition networks
DJ Sharpe, DJ Wales
– J Chem Phys
(2019)
151,
124101
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)
141,
14534
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent.
S Xiao, H Liang, DJ Wales
– 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
– J Chem Phys
(2019)
150,
125101
Energy Landscape for Fold-Switching in Regulatory Protein RfaH.
JA Joseph, D Chakraborty, DJ Wales
– J Chem Theory Comput
(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
– The journal of physical chemistry. B
(2019)
123,
57
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential
BJ Sutherland, SW Olesen, H Kusumaatmaja, JWR Morgan, DJ Wales
– Soft Matter
(2019)
15,
8147
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
– 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 Optimisation 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
– The 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
– J Phys Chem B
(2018)
122,
8166
Predicting Pathways Between Distant Configurations for Biomolecules
K Röder, DJ Wales
– Journal of chemical theory and computation
(2018)
14,
4271