| The protein folding problem KA Dill, SB Ozkan, MS Shell, TR Weikl Annu. Rev. Biophys. 37 (1), 289-316, 2008 | 1462 | 2008 |
| The relative entropy is fundamental to multiscale and inverse thermodynamic problems MS Shell The Journal of chemical physics 129 (14), 2008 | 641 | 2008 |
| Molecular structural order and anomalies in liquid silica MS Shell, PG Debenedetti, AZ Panagiotopoulos Physical Review E 66 (1), 011202, 2002 | 333 | 2002 |
| Generalization of the Wang-Landau method for off-lattice simulations MS Shell, PG Debenedetti, AZ Panagiotopoulos Physical review E 66 (5), 056703, 2002 | 294 | 2002 |
| Coarse-graining errors and numerical optimization using a relative entropy framework A Chaimovich, MS Shell The Journal of chemical physics 134 (9), 2011 | 285 | 2011 |
| The search for the hydrophobic force law MU Hammer, TH Anderson, A Chaimovich, MS Shell, J Israelachvili Faraday discussions 146, 299-308, 2010 | 212 | 2010 |
| 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 | 179 | 2003 |
| 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 | 170 | 2008 |
| 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 | 156 | 2018 |
| 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 | 149 | 2009 |
| 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 | 147 | 2012 |
| 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 | 138 | 2015 |
| Relative entropy as a universal metric for multiscale errors A Chaimovich, MS Shell Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 81 (6 …, 2010 | 114 | 2010 |
| Coarse‐Graining with the Relative Entropy MS Shell Advances in chemical physics 161, 395-441, 2016 | 105 | 2016 |
| 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 | 103 | 2016 |
| 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 | 97 | 2005 |
| Thermodynamics and statistical mechanics: an integrated approach MS Shell Cambridge University Press, 2015 | 95 | 2015 |
| Water structure and properties at hydrophilic and hydrophobic surfaces J Monroe, M Barry, A DeStefano, P Aydogan Gokturk, S Jiao, ... Annual Review of Chemical and Biomolecular Engineering 11 (1), 523-557, 2020 | 83 | 2020 |
| 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 | 82 | 2013 |
| Systematic coarse-graining of potential energy landscapes and dynamics in liquids MS Shell The Journal of Chemical Physics 137 (8), 2012 | 78 | 2012 |
