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- Currently displaying 101 - 120 of 683 publications
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
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)
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.
J Phys Chem Lett
(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.
J Phys Chem Lett
(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
J Chem Inf Model
(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)
Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems
Advanced Theory and Simulations
(2019)
2
1800175
(doi: 10.1002/adts.201800175)
Computational Investigation of RNA A‑Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism
The journal of physical chemistry. B
(2019)
123
57
(doi: 10.1021/acs.jpcb.8b09139)
Energy landscapes and molecule-molecule interactions
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2019)
257
Energy Landscape of the Designed Protein Top7.
Journal of Physical Chemistry B
(2018)
122
12282
(doi: 10.1021/acs.jpcb.8b08499)
Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide.
The Journal of Physical Chemistry B
(2018)
122
11906
(doi: 10.1021/acs.jpcb.8b08371)
