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  • Currently displaying 1 - 20 of 574 publications
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism.
KC Liu, K Röder, C Mayer, S Adhikari, DJ Wales, S Balasubramanian
– J Am Chem Soc
(2020)
142,
8367
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
DJ Sharpe, K Röder, DJ Wales
– J Phys Chem B
(2020)
124,
4062
From sticky-hard-sphere to Lennard-Jones-type clusters
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Phys Rev E
(2018)
97,
043309
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
TD Swinburne, DJ Wales
– J Chem Theory Comput
(2020)
16,
2661
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
D Chakraborty, Y Chebaro, DJ Wales
– Physical chemistry chemical physics : PCCP
(2020)
22,
1359
Counterion-trapped-molecules: from high polarity and enriched IR spectra to induced isomerization
FY Naumkin, DJ Wales
– ChemPhysChem: a European journal of chemical physics and physical chemistry
(2020)
21,
348
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants.
W Kang, F Jiang, Y-D Wu, DJ Wales
– Journal of Chemical Theory and Computation
(2020)
16,
800
Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding
K Röder, G Stirnemann, A-C Dock-Bregeon, DJ Wales, S Pasquali
– Nucleic Acids Res
(2020)
48,
373
Flip rearrangement in the water pentamer: Analysis of electronic structure
T Xu, X Bin, SR Kirk, DJ Wales, S Jenkins
– International Journal of Quantum Chemistry
(2020)
120,
ARTN e26124
Nested Basin-Sampling.
M Griffiths, DJ Wales
– Journal of Chemical Theory and Computation
(2019)
15,
6865
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields
D Furman, DJ Wales
– J Phys Chem Lett
(2019)
10,
7215
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.
CL Vaillant, DJ Wales, SC Althorpe
– J Phys Chem Lett
(2019)
10,
7300
Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes
S Xiao, DJ Sharpe, D Chakraborty, DJ Wales
– J Phys Chem Lett
(2019)
10,
6771
Identifying mechanistically distinct pathways in kinetic transition networks
DJ Sharpe, DJ Wales
– The Journal of chemical physics
(2019)
151,
124101
Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra
D Zhang, TK Ronson, S Güryel, JD Thoburn, DJ Wales, JR Nitschke
– J Am Chem Soc
(2019)
141,
14534
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent.
S Xiao, H Liang, DJ Wales
– J Phys Chem Lett
(2019)
10,
4829
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins.
S Neelamraju, DJ Wales, S Gosavi
– Journal of Chemical Information and Modeling
(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
– Journal of chemical theory and computation
(2019)
15,
731
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
K Roder, JA Joseph, BE Husic, DJ Wales
– Advanced Theory and Simulations
(2019)
2,
1800175