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- Currently displaying 1 - 20 of 673 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 : a publication of the Protein Society
(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 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
(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.
– 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.
– 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.
– J Chem Theory Comput
(2024)
20,
5306
(doi: 10.1021/acs.jctc.4c00379)
Energy landscapes for the quantum approximate optimization algorithm
– Physical Review A
(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.
– J Chem Theory Comput
(2024)
20,
3379
(doi: 10.1021/acs.jctc.4c00135)
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation
– The journal of physical chemistry. B
(2024)
128,
3145
(doi: 10.1021/acs.jpcb.4c00104)
