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M. Scott Shell
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The protein folding problem
KA Dill, SB Ozkan, MS Shell, TR Weikl
Annual review of biophysics 37, 289, 2008
11662008
The relative entropy is fundamental to multiscale and inverse thermodynamic problems
MS Shell
The Journal of chemical physics 129 (14), 144108, 2008
5022008
Generalization of the Wang-Landau method for off-lattice simulations
MS Shell, PG Debenedetti, AZ Panagiotopoulos
Physical review E 66 (5), 056703, 2002
2842002
Molecular structural order and anomalies in liquid silica
MS Shell, PG Debenedetti, AZ Panagiotopoulos
Physical Review E 66 (1), 011202, 2002
2842002
Coarse-graining errors and numerical optimization using a relative entropy framework
A Chaimovich, MS Shell
The Journal of chemical physics 134 (9), 094112, 2011
2262011
The search for the hydrophobic force law
MU Hammer, TH Anderson, A Chaimovich, MS Shell, J Israelachvili
Faraday discussions 146, 299-308, 2010
1862010
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
1742003
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
1582008
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
1272009
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
1182012
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), 12B601_1, 2015
992015
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
922018
Relative entropy as a universal metric for multiscale errors
A Chaimovich, MS Shell
Physical Review E 81 (6), 060104, 2010
882010
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
792005
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), 034109, 2016
772016
Coarse-graining with the relative entropy
MS Shell
Advances in chemical physics, 2016
752016
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
682009
Energy landscapes, ideal glasses, and their equation of state
MS Shell, PG Debenedetti, E La Nave, F Sciortino
The Journal of chemical physics 118 (19), 8821-8830, 2003
642003
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
632013
Thermodynamics and statistical mechanics: an integrated approach
MS Shell
Cambridge University Press, 2015
622015
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