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- Currently displaying 101 - 120 of 689 publications
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
(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 : PCCP
(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)
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 Res
(2019)
48
373
(doi: 10.1093/nar/gkz1071)
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.
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)
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential
(2019)
(doi: 10.48550/arxiv.1910.00378)
Identifying mechanistically distinct pathways in kinetic transition networks
Journal of Chemical Physics
(2019)
151
124101
(doi: 10.1063/1.5111939)
Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra.
Journal of the American Chemical Society
(2019)
141
14534
(doi: 10.1021/jacs.9b07307)
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent
The Journal of Physical Chemistry Letters
(2019)
10
4829
(doi: 10.1021/acs.jpclett.9b01960)
Energy landscapes and dynamics of xylo-nucleic acids
(2019)
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins
Journal of chemical information and modeling
(2019)
59
1703
(doi: 10.1021/acs.jcim.9b00007)
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling
Journal of Chemical Physics
(2019)
150
125101
(doi: 10.1063/1.5070152)
Energy Landscape for Fold-Switching in Regulatory Protein RfaH
Journal of Chemical Theory and Computation
(2019)
15
731
(doi: 10.1021/acs.jctc.8b00912)
