Tips on using this search form
- All search terms are case-insensitive
- If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
- To reset the search form, click here
- Currently displaying 1 - 20 of 675 publications
Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes
– J Chem Theory Comput
(2025)
21,
2736
(doi: 10.1021/acs.jctc.4c01623)
Energy Landscapes for the Unitary Coupled Cluster Ansatz.
– Journal of Chemical Theory and Computation
(2025)
21,
1739
(doi: 10.1021/acs.jctc.4c01667)
Investigation into the effect of phenylalanine gating on anaerobic haem breakdown using the energy landscape approach.
– Protein Science
(2025)
34,
e5243
(doi: 10.1002/pro.5243)
Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory.
– Journal of chemical theory and computation
(2025)
21,
1203
(doi: 10.1021/acs.jctc.4c01404)
A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation
– Nature chemistry
(2025)
17,
289
(doi: 10.1038/s41557-024-01708-5)
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
– J Chem Theory Comput
(2024)
20,
10986
(doi: 10.1021/acs.jctc.4c01157)
The energy landscape of Aβ 42: a funnel to disorder for the monomer becomes a folding funnel for self-assembly †
– Chemical communications (Cambridge, England)
(2024)
60,
13574
(doi: 10.1039/d4cc02856b)
Double-Bridging Increases the Stability of Zinc(II) Metal–Organic Cages
– J Am Chem Soc
(2024)
146,
30958
(doi: 10.1021/jacs.4c09742)
Design principles for energy transfer in the photosystem II supercomplex from kinetic transition networks.
– Nat Commun
(2024)
15,
8763
(doi: 10.1038/s41467-024-53138-z)
Guest binding is governed by multiple stimuli in low-symmetry metal-organic cages containing bis-pyridyl(imine) vertices
– Chem
(2024)
11,
102288
(doi: 10.1016/j.chempr.2024.08.011)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
(2024)
(doi: 10.48550/arxiv.2408.08174)
Energy landscapes for clusters of hexapeptides
– The Journal of Chemical Physics
(2024)
161,
054112
(doi: 10.1063/5.0220652)
Vibrational Energy Landscapes and Energy Flow in GPCRs
– The Journal of Physical Chemistry B
(2024)
128,
7568
(doi: 10.1021/acs.jpcb.4c04513)
Explainable Gaussian processes: a loss landscape perspective
– Machine Learning: Science and Technology
(2024)
5,
035025
(doi: 10.1088/2632-2153/ad62ad)
Oscillatory Active State of a Pd Nanocatalyst Identified by In Situ Capture of the Instantaneous Structure–Activity Change at the Atomic Scale
– Journal of the American Chemical Society
(2024)
146,
18341
(doi: 10.1021/jacs.4c02830)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters.
– Journal of chemical theory and computation
(2024)
20,
5306
(doi: 10.1021/acs.jctc.4c00379)
Energy landscapes for the quantum approximate optimization algorithm
– Physical Review A (PRA)
(2024)
109,
062602
(doi: 10.1103/PhysRevA.109.062602)
Energy Landscapes and Structural Ensembles of Glucagon-like Peptide-1 Monomers.
– The Journal of Physical Chemistry B
(2024)
128,
5601
(doi: 10.1021/acs.jpcb.4c01794)
100 Years of the Lennard-Jones Potential
– Journal of chemical theory and computation
(2024)
20,
3379
(doi: 10.1021/acs.jctc.4c00135)
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
– J Phys Chem B
(2024)
128,
3145
(doi: 10.1021/acs.jpcb.4c00104)
