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- Currently displaying 1 - 20 of 689 publications
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models.
Physical chemistry chemical physics : PCCP
(2025)
(doi: 10.1039/d5cp02918j)
Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans
The journal of physical chemistry. B
(2025)
129
9953
(doi: 10.1021/acs.jpcb.5c04919)
The energy landscape of folding in n-C14H30 described by a machine-learned potential.
Journal of Chemical Physics
(2025)
163
104307
(doi: 10.1063/5.0289549)
Energy Landscapes of Model Knotted Polymers.
J Chem Theory Comput
(2025)
21
8168
(doi: 10.1021/acs.jctc.5c01005)
Parp7 generates an ADP-ribosyl degron that controls negative feedback of androgen signaling.
The EMBO Journal
(2025)
44
4720
(doi: 10.1038/s44318-025-00510-4)
Synthesis of covalently linked knotted cage frameworks
Nat Synth
(2025)
4
1270
(doi: 10.1038/s44160-025-00822-7)
Light-Driven Lithium Extraction from Mixtures of Alkali Cations Using an Azobipyridine Ligand
Journal of the American Chemical Society
(2025)
147
20205
(doi: 10.1021/jacs.5c05885)
Proton-driven lithium separation using alkali-templated coordination cages
Chem
(2025)
102556
(doi: 10.1016/j.chempr.2025.102556)
Effect of Cooling Rate and Molecular Weight on the Nonisothermal Crystallization of Polyethylene
Journal of Applied Polymer Science
(2025)
142
e56936
(doi: 10.1002/app.56936)
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 Sci
(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
Journal of Chemical Theory and Computation
(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
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)
