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  • Currently displaying 1 - 20 of 640 publications
Energy landscapes for proteins described by the UNRES coarse-grained potential
PA Wesołowski, AK Sieradzan, MJ Winnicki, JWR Morgan, DJ Wales
– Biophysical Chemistry
(2023)
107107
Global analysis of energy landscapes for materials modeling: A test case for C60.
G Csányi, JWR Morgan, DJ Wales
– The Journal of chemical physics
(2023)
159,
104107
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, R Collepardo-Guevara, JA Joseph, DJ Wales
– QRB Discovery
(2023)
1
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level.
P Pracht, JWR Morgan, DJ Wales
– The Journal of Chemical Physics
(2023)
159,
064801
Exact electronic states with shallow quantum circuits from global optimisation
HGA Burton, D Marti-Dafcik, DP Tew, DJ Wales
– npj Quantum Information
(2023)
9,
75
On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths.
MC Anderson, EJ Woods, TP Fay, DJ Wales, DT Limmer
– Journal of Physical Chemistry Letters
(2023)
14,
6888
Triplet-Encoded Prebiotic RNA Aminoacylation.
M Su, C Schmitt, Z Liu, SJ Roberts, KC Liu, K Röder, A Jäschke, DJ Wales, JD Sutherland
– Journal of the American Chemical Society
(2023)
145,
15971
Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides.
Nicy, DJ Wales
– International journal of molecular sciences
(2023)
24,
10613
Stable and scalable computation of state visitation probabilities in finite Markov chains.
DJ Sharpe, DJ Wales
– J Chem Phys
(2023)
158,
211103
Analysing ill-conditioned Markov chains.
EJ Woods, D Kannan, DJ Sharpe, TD Swinburne, DJ Wales
– Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences
(2023)
381,
20220245
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
Nicy, D Wales
(2023)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
Nicy, J Joseph, R Collepardo-Guevara, D Wales
(2023)
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing.
B Choy, DJ Wales
– Journal of chemical theory and computation
(2023)
19,
1197
Dynamic Diastereomerism on Chiral Surfaces.
SC Matysik, DJ Wales, SJ Jenkins
– The Journal of Physical Chemistry C
(2022)
127,
229
Author Correction: Nested sampling for physical scientists
G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, M Griffiths, W Handley, M Habeck, E Higson, M Hobson, A Lasenby, D Parkinson, LB Pártay, M Pitkin, D Schneider, JS Speagle, L South, J Veitch, P Wacker, DJ Wales, D Yallup
– Nature Reviews Methods Primers
(2022)
2,
44
Stochastic paths controlling speed and dissipation.
RA Bone, DJ Sharpe, DJ Wales, JR Green
– Phys Rev E
(2022)
106,
054151
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data
G Qi, MD Vrettas, C Biancaniello, M Sanz-Hernandez, CT Cafolla, JWR Morgan, Y Wang, A De Simone, DJ Wales
– J Chem Theory Comput
(2022)
18,
7733
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins br
L Dicks, DJ Wales
– Journal of Physical Chemistry B
(2022)
126,
8381
Design of self-assembling mesoscopic Goldberg polyhedra
I Horvath, DJ Wales, SN Fejer
– Nanoscale Adv
(2022)
4,
4272
Dynamical Signatures of Multifunnel Energy Landscapes.
DJ Wales
– Journal of Physical Chemistry Letters
(2022)
13,
6349

RNA pseudoknot reorganisation

3IA Universite Cote d'Azur