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- Currently displaying 1 - 20 of 703 publications
Quantum Enhancement of Microcanonical Negative Heat Capacity Features in the Melting of Water Clusters
The Journal of Physical Chemistry Letters
(2026)
(doi: 10.1021/acs.jpclett.6c02032)
Comparison of predictive approaches to the dynamics of activated catalytic processes.
Physical Chemistry Chemical Physics
(2026)
28
13083
(doi: 10.1039/d6cp01329e)
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide
J Am Chem Soc
(2026)
148
21996
(doi: 10.1021/jacs.6c03511)
Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
Journal of chemical information and modeling
(2026)
66
6159
(doi: 10.1021/acs.jcim.5c03159)
Decoding the Structural and Functional Impact of the Leukaemia-Associated A338V Mutation in GPR183
(2026)
(doi: 10.64898/2026.03.30.715362)
Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials.
Journal of Chemical Theory and Computation
(2026)
22
5827
(doi: 10.1021/acs.jctc.5c02070)
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials.
The Journal of chemical physics
(2026)
164
064301
(doi: 10.1063/5.0317247)
Visualizing the energy landscape for a molecular dynamics trajectory.
J Chem Phys
(2026)
164
044112
(doi: 10.1063/5.0310206)
Encoding molecular structures in quantum machine learning
Machine Learning: Science and Technology
(2025)
6
045076
(doi: 10.1088/2632-2153/ae304f)
Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
(2025)
(doi: 10.26434/chemrxiv-2025-fl9pf)
Global properties of the energy landscape: a testing and training arena for machine learned potentials
npj Computational Materials
(2025)
12
9
(doi: 10.1038/s41524-025-01878-x)
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters
Molecular Physics
(2025)
124
e2590148
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
(2025)
(doi: 10.26434/chemrxiv-2025-6f4zq)
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models
Phys Chem Chem Phys
(2025)
27
22394
(doi: 10.1039/d5cp02918j)
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins.
J Phys Chem B
(2025)
129
11430
(doi: 10.1021/acs.jpcb.5c05390)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
Angewandte Chemie International Edition
(2025)
64
e202519491
(doi: 10.1002/anie.202519491)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
Angewandte Chemie
(2025)
137
e202519491
(doi: 10.1002/ange.202519491)
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
The Journal of chemical physics
(2025)
163
104307
(doi: 10.1063/5.0289549)
Energy Landscapes of Model Knotted Polymers
Journal of chemical theory and computation
(2025)
21
8168
(doi: 10.1021/acs.jctc.5c01005)
