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- Currently displaying 61 - 80 of 653 publications
Archetypal landscapes for deep neural networks
– Proceedings of the National Academy of Sciences of the United States of America
(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
– The Journal of Chemical Physics
(2020)
153,
034104
(doi: 10.1063/5.0011829)
Efficient and exact sampling of transition path ensembles on Markovian networks.
– The Journal of Chemical Physics
(2020)
153,
024121
(doi: 10.1063/5.0012128)
A well-behaved theoretical framework for ReaxFF reactive force fields
– The Journal of chemical physics
(2020)
153,
021102
(doi: 10.1063/5.0013906)
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers
– The journal of physical chemistry. B
(2020)
124,
4062
(doi: 10.1021/acs.jpcb.0c01420)
From sticky-hard-sphere to Lennard-Jones-type clusters.
– Physical review. E
(2020)
97,
043309
(doi: 10.1103/PhysRevE.97.043309)
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism.
– J Am Chem Soc
(2020)
142,
8367
(doi: 10.1021/jacs.0c01879)
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
– Journal of chemical theory and computation
(2020)
16,
2661
(doi: 10.1021/acs.jctc.9b01211)
Perspective: New insights from loss function landscapes of neural networks
– Machine Learning: Science and Technology
(2020)
1,
023002
(doi: 10.1088/2632-2153/ab7aef)
Counterion-trapped-molecules: from high polarity and enriched IR spectra to induced isomerization
– ChemPhysChem: a European journal of chemical physics and physical chemistry
(2020)
21,
348
(doi: 10.1002/cphc.201901112)
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants.
– J Chem Theory Comput
(2020)
16,
800
(doi: 10.1021/acs.jctc.9b01042)
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
– Phys Chem Chem Phys
(2020)
22,
1359
(doi: 10.1039/c9cp04778f)
Flip rearrangement in the water pentamer: Analysis of electronic structure
– International Journal of Quantum Chemistry
(2019)
120,
ARTN e26124
(doi: 10.1002/qua.26124)
Nested Basin-Sampling.
– Journal of Chemical Theory and Computation
(2019)
15,
6865
(doi: 10.1021/acs.jctc.9b00567)
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields
– J Phys Chem Lett
(2019)
10,
7215
(doi: 10.1021/acs.jpclett.9b02810)
Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding
– Nucleic Acids Res
(2019)
48,
373
(doi: 10.1093/nar/gkz1071)
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics
– The Journal of Physical Chemistry Letters
(2019)
10,
7300
(doi: 10.1021/acs.jpclett.9b02951)
Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes.
– The Journal of Physical Chemistry Letters
(2019)
10,
6771
(doi: 10.1021/acs.jpclett.9b02356)
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential
– Soft Matter
(2019)
15,
8147
(doi: 10.1039/C9SM01343A)