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- Currently displaying 1 - 20 of 581 publications
Rare events and first passage time statistics from the energy landscape
– The Journal of chemical physics
(2020)
153,
134115
(DOI: 10.1063/5.0016244)
Fragility and correlated dynamics in supercooled liquids
– The Journal of Chemical Physics
(2020)
153,
124501
(DOI: 10.1063/5.0015091)
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)
Archetypal landscapes for deep neural networks.
– Proc Natl Acad Sci U S A
(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
– J Chem Phys
(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.
– J Chem Phys
(2020)
153,
021102
(DOI: 10.1063/5.0013906)
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)
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers
– The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(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)
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)
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
– Physical Chemistry Chemical Physics
(2020)
22,
1359
(DOI: 10.1039/c9cp04778f)
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.
– Journal of chemical theory and computation
(2020)
16,
800
(DOI: 10.1021/acs.jctc.9b01042)
Flip rearrangement in the water pentamer: Analysis of electronic structure
– International Journal of Quantum Chemistry
(2019)
120,
ARTN e26124
(DOI: 10.1002/qua.26124)
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields.
– The Journal of Physical Chemistry Letters
(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 research
(2019)
48,
373
(DOI: 10.1093/nar/gkz1071)
