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- Currently displaying 161 - 180 of 689 publications
Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field.
J Phys Chem B
(2017)
121
2989
(doi: 10.1021/acs.jpcb.7b00819)
Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems.
J Chem Phys
(2017)
146
124103
(doi: 10.1063/1.4977794)
Decoding heat capacity features from the energy landscape
Phys Rev E
(2017)
95
030105
(doi: 10.1103/PhysRevE.95.030105)
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations
Journal of Chemical Theory and Computation
(2017)
13
1468
(doi: 10.1021/acsjctc.7b00024)
Atomic clusters with addressable complexity.
Journal of Chemical Physics
(2017)
146
054306
(doi: 10.1063/1.4974838)
Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials.
Phys Chem Chem Phys
(2017)
19
1884
(doi: 10.1039/c6cp07671h)
Probing helical transitions in a DNA duplex
Physical Chemistry Chemical Physics
(2017)
19
878
(doi: 10.1039/c6cp06309h)
A stress tensor eigenvector projection space for the (H2O)5 potential energy surface
Chemical Physics Letters
(2017)
667
25
(doi: 10.1016/j.cplett.2016.11.028)
Machine learning prediction for classification of outcomes in local minimisation
Chemical Physics Letters
(2017)
667
158
(doi: 10.1016/j.cplett.2016.11.031)
Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G‑Quadruplexes
Journal of Chemical Theory and Computation
(2016)
12
6077
(doi: 10.1021/acs.jctc.6b00667)
Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification.
Journal of Chemical Theory and Computation
(2016)
12
6109
(doi: 10.1021/acs.jctc.6b00734)
GPU-Accelerated Exploration of Biomolecular Energy Landscapes
Journal of Chemical Theory and Computation
(2016)
12
6182
(doi: 10.1021/acs.jctc.6b00934)
Probing helical transitions in a DNA duplex†
Physical Chemistry Chemical Physics
(2016)
(doi: 10.1039/C6CP06309H)
Impurity effects on solid–solid transitions in atomic clusters
Nanoscale
(2016)
8
18326
(doi: 10.1039/c6nr06299g)
Potential energy landscapes of tetragonal pyramid molecules
Chemical Physics Letters
(2016)
664
5
(doi: 10.1016/j.cplett.2016.09.058)
QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surface.
Journal of computational chemistry
(2016)
37
2712
(doi: 10.1002/jcc.24498)
Prediction of sepsis in the intensive care unit with minimal electronic health record data: A machine learning approach
Jmir Medical Informatics
(2016)
4
e28
(doi: 10.2196/medinform.5909)
Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2
Journal of Physical Chemistry C
(2016)
120
19521
(doi: 10.1021/acs.jpcc.6b05307)
