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- Currently displaying 21 - 40 of 693 publications
Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes
Journal of Chemical Theory and Computation
(2025)
21
2736
(doi: 10.1021/acs.jctc.4c01623)
Energy Landscapes for the Unitary Coupled Cluster Ansatz
J Chem Theory Comput
(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
J Chem Theory Comput
(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
1
(doi: 10.1038/s41557-024-01708-5)
Parp7 generates an ADP-ribosyl degron that controls negative feedback of androgen signaling
(2024)
(doi: 10.1101/2024.12.21.629908)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
J Chem Theory Comput
(2024)
20
10986
(doi: 10.1021/acs.jctc.4c01157)
The energy landscape of Aβ42: 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
Journal of the American Chemical Society
(2024)
146
30958
(doi: 10.1021/jacs.4c09742)
Design principles for energy transfer in the photosystem II supercomplex from kinetic transition networks
Nature Communications
(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.
Journal of Chemical Physics
(2024)
161
054112
(doi: 10.1063/5.0220652)
Vibrational Energy Landscapes and Energy Flow in GPCRs
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
J Chem Theory Comput
(2024)
20
5306
(doi: 10.1021/acs.jctc.4c00379)
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)
Energy landscapes for the quantum approximate optimization algorithm
Physical Review A
(2024)
109
062602
(doi: 10.1103/physreva.109.062602)
100 Years of the Lennard-Jones Potential
Journal of Chemical Theory and Computation
(2024)
20
3379
(doi: 10.1021/acs.jctc.4c00135)
