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M. Scott Shell
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The protein folding problem
KA Dill, SB Ozkan, MS Shell, TR Weikl
Annu. Rev. Biophys. 37, 289-316, 2008
13722008
The relative entropy is fundamental to multiscale and inverse thermodynamic problems
MS Shell
The Journal of chemical physics 129 (14), 2008
6082008
Molecular structural order and anomalies in liquid silica
MS Shell, PG Debenedetti, AZ Panagiotopoulos
Physical Review E 66 (1), 011202, 2002
2932002
Generalization of the Wang-Landau method for off-lattice simulations
MS Shell, PG Debenedetti, AZ Panagiotopoulos
Physical review E 66 (5), 056703, 2002
2892002
Coarse-graining errors and numerical optimization using a relative entropy framework
A Chaimovich, MS Shell
The Journal of chemical physics 134 (9), 2011
2742011
The search for the hydrophobic force law
MU Hammer, TH Anderson, A Chaimovich, MS Shell, J Israelachvili
Faraday discussions 146, 299-308, 2010
2052010
An improved Monte Carlo method for direct calculation of the density of states
MS Shell, PG Debenedetti, AZ Panagiotopoulos
The Journal of chemical physics 119 (18), 9406-9411, 2003
1752003
A test on peptide stability of AMBER force fields with implicit solvation
MS Shell, R Ritterson, KA Dill
The Journal of Physical Chemistry B 112 (22), 6878-6886, 2008
1642008
Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy
A Chaimovich, MS Shell
Physical Chemistry Chemical Physics 11 (12), 1901-1915, 2009
1482009
A new multiscale algorithm and its application to coarse-grained peptide models for self-assembly
SP Carmichael, MS Shell
The Journal of Physical Chemistry B 116 (29), 8383-8393, 2012
1382012
Surface chemical heterogeneity modulates silica surface hydration
AM Schrader, JI Monroe, R Sheil, HA Dobbs, TJ Keller, Y Li, S Jain, ...
Proceedings of the National Academy of Sciences 115 (12), 2890-2895, 2018
1352018
The impact of resolution upon entropy and information in coarse-grained models
TT Foley, MS Shell, WG Noid
The Journal of chemical physics 143 (24), 2015
1332015
Relative entropy as a universal metric for multiscale errors
A Chaimovich, MS Shell
Physical Review E 81 (6), 060104, 2010
1082010
Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation
T Sanyal, MS Shell
The Journal of chemical physics 145 (3), 2016
1012016
Coarse‐Graining with the Relative Entropy
MS Shell
Advances in chemical physics 161, 395-441, 2016
1002016
Dynamic heterogeneity and non-Gaussian behaviour in a model supercooled liquid
MS Shell, PG Debenedetti, FH Stillinger
Journal of Physics: Condensed Matter 17 (49), S4035, 2005
962005
Thermodynamics and statistical mechanics: an integrated approach
MS Shell
Cambridge University Press, 2015
862015
Molecular insights into diphenylalanine nanotube assembly: all-atom simulations of oligomerization
J Jeon, CE Mills, MS Shell
The Journal of Physical Chemistry B 117 (15), 3935-3943, 2013
782013
Systematic coarse-graining of potential energy landscapes and dynamics in liquids
MS Shell
The Journal of Chemical Physics 137 (8), 2012
762012
Development of an optimized activatable MMP-14 targeted SPECT imaging probe
GA Watkins, EF Jones, MS Shell, HF VanBrocklin, MH Pan, SM Hanrahan, ...
Bioorganic & medicinal chemistry 17 (2), 653-659, 2009
732009
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