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- Currently displaying 81 - 100 of 689 publications
Graph transformation and shortest paths algorithms for finite Markov chains
Physical review. E
(2021)
103
063306
(doi: 10.1103/PhysRevE.103.063306)
Side-chain polarity modulates the intrinsic conformational landscape of model dipeptides
The journal of physical chemistry. B
(2021)
125
5809
(doi: 10.1021/acs.jpcb.1c02412)
Surface Chirality Influences Molecular Rotation upon Desorption
Phys Rev Lett
(2021)
126
166101
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
J Phys Chem A
(2021)
125
3776
(doi: 10.1021/acs.jpca.1c00903)
Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water
Journal of Chemical Information and Modeling
(2021)
61
1204
(doi: 10.1021/acs.jcim.0c01292)
Energy Landscapes for Electronic Structure
J Chem Theory Comput
(2020)
17
151
(doi: 10.1021/acs.jctc.0c00772)
Optimal dimensionality reduction of Markov chains using graph transformation
Journal of Chemical Physics
(2020)
153
244108
(doi: 10.1063/5.0025174)
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications
Journal of Chemical Theory and Computation
(2020)
17
497
(doi: 10.1021/acs.jctc.0c01043)
Rare events and first passage time statistics from the energy landscape
Journal of Chemical Physics
(2020)
153
134115
(doi: 10.1063/5.0016244)
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling
Frontiers in Chemistry
(2020)
8
575195
(doi: 10.3389/fchem.2020.575195)
Fragility and correlated dynamics in supercooled liquids.
Journal of Chemical Physics
(2020)
153
124501
(doi: 10.1063/5.0015091)
Archetypal landscapes for deep neural networks
Proceedings of the National Academy of Sciences of USA
(2020)
117
21857
(doi: 10.1073/pnas.1919995117)
Protein energy landscape exploration with structure-based models.
Current opinion in structural biology
(2020)
64
145
(doi: 10.1016/j.sbi.2020.07.003)
Improving double-ended transition state searches for soft-matter systems.
Journal of Chemical Physics
(2020)
153
034104
(doi: 10.1063/5.0011829)
A well-behaved theoretical framework for ReaxFF reactive force fields
The Journal of Chemical Physics
(2020)
153
021102
(doi: 10.1063/5.0013906)
Efficient and exact sampling of transition path ensembles on Markovian networks
Journal of Chemical Physics
(2020)
153
024121
(doi: 10.1063/5.0012128)
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
J Phys Chem B
(2020)
124
4062
(doi: 10.1021/acs.jpcb.0c01420)
From sticky-hard-sphere to Lennard-Jones-type clusters.
Phys Rev E
(2020)
97
043309
(doi: 10.1103/PhysRevE.97.043309)
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism.
Journal of the American Chemical Society
(2020)
142
8367
(doi: 10.1021/jacs.0c01879)
