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- Currently displaying 1 - 20 of 571 publications
From sticky-hard-sphere to Lennard-Jones-type clusters
– Physical review. E
(2018)
97,
043309
(DOI: 10.1103/PhysRevE.97.043309)
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)
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)
Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding.
– Nucleic Acids Res
(2020)
48,
373
(DOI: 10.1093/nar/gkz1071)
Counterion-Trapped-Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization.
– Chemphyschem : a European journal of chemical physics and physical chemistry
(2020)
cphc.201901112
(DOI: 10.1002/cphc.201901112)
Flip rearrangement in the water pentamer: Analysis of electronic structure
– International Journal of Quantum Chemistry
(2020)
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)
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)
Identifying mechanistically distinct pathways in kinetic transition networks.
– Journal of Chemical Physics
(2019)
151,
124101
(DOI: 10.1063/1.5111939)
Nested basin-sampling.
– Journal of Chemical Physics
(2019)
15,
6865
(DOI: 10.1021/acs.jctc.9b00567)
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)
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
– J Chem Theory Comput
(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)
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential
– Soft matter
(2019)
15,
8147
(DOI: 10.1039/c9sm01343a)
Energy Landscape of the Designed Protein Top7.
– The journal of physical chemistry. B
(2018)
122,
12282
(DOI: 10.1021/acs.jpcb.8b08499)
