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- Currently displaying 81 - 100 of 681 publications
Optimal dimensionality reduction of Markov chains using graph transformation.
– J Chem Phys
(2020)
153,
244108
(doi: 10.1063/5.0025174)
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications.
– J Chem Theory Comput
(2020)
17,
497
(doi: 10.1021/acs.jctc.0c01043)
Rare events and first passage time statistics from the energy landscape
– The 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.
– J Chem Phys
(2020)
153,
124501
(doi: 10.1063/5.0015091)
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
– 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
– Journal of Physical Chemistry 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
– 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
– Journal of Chemical Theory and Computation
(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
– Physical Chemistry Chemical Physics
(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)
