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- Currently displaying 1 - 20 of 574 publications
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)
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
– J Phys Chem B
(2020)
124,
4062
(DOI: 10.1021/acs.jpcb.0c01420)
From sticky-hard-sphere to Lennard-Jones-type clusters
– Phys Rev E
(2018)
97,
043309
(DOI: 10.1103/physreve.97.043309)
Defining, Calculating, and Converging Observables of a Kinetic Transition Network.
– J Chem Theory Comput
(2020)
16,
2661
(DOI: 10.1021/acs.jctc.9b01211)
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)
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)
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)
Flip rearrangement in the water pentamer: Analysis of electronic structure
– International Journal of Quantum Chemistry
(2020)
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
– J Phys Chem Lett
(2019)
10,
7215
(DOI: 10.1021/acs.jpclett.9b02810)
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.
– J Phys Chem Lett
(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
– The Journal of chemical physics
(2019)
151,
124101
(DOI: 10.1063/1.5111939)
Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra
– J Am Chem Soc
(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)
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.
– J Chem Phys
(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)
