Tips on using this search form
- All search terms are case-insensitive
- If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
- To reset the search form, click here
- Currently displaying 181 - 200 of 709 publications
Prediction of early unplanned intensive care unit readmission in a UK tertiary care hospital: A cross-sectional machine learning approach
BMJ Open
(2017)
7
e017199
(doi: 10.1136/bmjopen-2017-017199)
Optimal Alignment of Structures for Finite and Periodic Systems.
Journal of Chemical Theory and Computation
(2017)
13
4914
(doi: 10.1021/acs.jctc.7b00543)
Energy landscapes and dynamics of glycine on Cu(110)
Physical Chemistry Chemical Physics
(2017)
19
16600
(doi: 10.1039/c7cp02716h)
Exploring biomolecular energy landscapes.
Chemical communications (Cambridge, England)
(2017)
53
6974
(doi: 10.1039/c7cc02413d)
Machine learning landscapes and predictions for patient outcomes
Royal Society Open Science
(2017)
4
170175
(doi: 10.1098/rsos.170175)
Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host-Guest Complexes
Journal of the American Chemical Society
(2017)
139
12985
(doi: 10.1021/jacs.7b04821)
Energy landscapes for machine learning
Physical Chemistry Chemical Physics
(2017)
19
12585
(doi: 10.1039/c7cp01108c)
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.
Journal of Chemical Physics
(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)
What Makes Telomeres Unique?
The Journal of Physical Chemistry B
(2017)
121
2207
(doi: 10.1021/acs.jpcb.6b08780)
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations.
Journal of Chemical Theory and Computation
(2017)
13
1468
(doi: 10.1021/acs.jctc.7b00024)
Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials
Physical Chemistry Chemical Physics
(2017)
19
1884
(doi: 10.1039/c6cp07671h)
Probing helical transitions in a DNA duplex
Physical chemistry chemical physics : PCCP
(2017)
19
878
(doi: 10.1039/c6cp06309h)
Machine learning prediction for classification of outcomes in local minimisation
Chemical Physics Letters
(2017)
667
158
(doi: 10.1016/j.cplett.2016.11.031)
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)
GPU-Accelerated Exploration of Biomolecular Energy Landscapes
Journal of chemical theory and computation
(2016)
12
6182
(doi: 10.1021/acs.jctc.6b00934)
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)
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)
