| The protein-folding problem, 50 years on KA Dill, JL MacCallum science 338 (6110), 1042-1046, 2012 | 1856 | 2012 |
| Distribution of amino acids in a lipid bilayer from computer simulations JL MacCallum, WFD Bennett, DP Tieleman Biophysical journal 94 (9), 3393-3404, 2008 | 595 | 2008 |
| Molecular view of cholesterol flip-flop and chemical potential in different membrane environments WFD Bennett, JL MacCallum, MJ Hinner, SJ Marrink, DP Tieleman Journal of the American Chemical Society 131 (35), 12714-12720, 2009 | 323 | 2009 |
| Partitioning of amino acid side chains into lipid bilayers: results from computer simulations and comparison to experiment JL MacCallum, WFD Bennett, DP Tieleman The Journal of general physiology 129 (5), 371-377, 2007 | 301 | 2007 |
| Membrane protein simulations with a united-atom lipid and all-atom protein model: lipid–protein interactions, side chain transfer free energies and model proteins DP Tieleman, JL MacCallum, WL Ash, C Kandt, Z Xu, L Monticelli Journal of Physics: Condensed Matter 18 (28), S1221, 2006 | 235 | 2006 |
| Thermodynamic analysis of the effect of cholesterol on dipalmitoylphosphatidylcholine lipid membranes WFD Bennett, JL MacCallum, DP Tieleman Journal of the American Chemical Society 131 (5), 1972-1978, 2009 | 189 | 2009 |
| Computer simulation of the distribution of hexane in a lipid bilayer: spatially resolved free energy, entropy, and enthalpy profiles JL MacCallum, DP Tieleman Journal of the American Chemical Society 128 (1), 125-130, 2006 | 171 | 2006 |
| Determining protein structures by combining semireliable data with atomistic physical models by Bayesian inference JL MacCallum, A Perez, KA Dill Proceedings of the National Academy of Sciences 112 (22), 6985-6990, 2015 | 155 | 2015 |
| Structures of neat and hydrated 1-octanol from computer simulations JL MacCallum, DP Tieleman Journal of the American Chemical Society 124 (50), 15085-15093, 2002 | 148 | 2002 |
| Molecular dynamics simulations of pentapeptides at interfaces: salt bridge and cation− π interactions MP Aliste, JL MacCallum, DP Tieleman Biochemistry 42 (30), 8976-8987, 2003 | 145 | 2003 |
| Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force field JL MacCallum, DP Tieleman Journal of computational chemistry 24 (15), 1930-1935, 2003 | 125 | 2003 |
| Assessment of protein structure refinement in CASP9 JL MacCallum, A Pérez, MJ Schnieders, L Hua, MP Jacobson, KA Dill Proteins: Structure, Function, and Bioinformatics 79 (S10), 74-90, 2011 | 113 | 2011 |
| Accelerating molecular simulations of proteins using Bayesian inference on weak information A Perez, JL MacCallum, KA Dill Proceedings of the National Academy of Sciences 112 (38), 11846-11851, 2015 | 112 | 2015 |
| Hydrophobicity scales: a thermodynamic looking glass into lipid–protein interactions JL MacCallum, DP Tieleman Trends in biochemical sciences 36 (12), 653-662, 2011 | 109 | 2011 |
| Transfer of arginine into lipid bilayers is nonadditive JL MacCallum, WFD Bennett, DP Tieleman Biophysical journal 101 (1), 110-117, 2011 | 107 | 2011 |
| Hydrophobic association of α-helices, steric dewetting, and enthalpic barriers to protein folding JL MacCallum, MS Moghaddam, HS Chan, DP Tieleman Proceedings of the National Academy of Sciences 104 (15), 6206-6210, 2007 | 97 | 2007 |
| From inhibition to degradation: targeting the antiapoptotic protein myeloid cell leukemia 1 (MCL1) JW Papatzimas, E Gorobets, R Maity, MI Muniyat, JL MacCallum, P Neri, ... Journal of medicinal chemistry 62 (11), 5522-5540, 2019 | 96 | 2019 |
| Assessment of the protein‐structure refinement category in CASP8 JL MacCallum, L Hua, MJ Schnieders, VS Pande, MP Jacobson, KA Dill Proteins: Structure, Function, and Bioinformatics 77 (S9), 66-80, 2009 | 84 | 2009 |
| Grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulations A Perez, JL MacCallum, E Brini, C Simmerling, KA Dill Journal of chemical theory and computation 11 (10), 4770-4779, 2015 | 80 | 2015 |
| Computed binding of peptides to proteins with MELD-accelerated molecular dynamics JA Morrone, A Perez, J MacCallum, KA Dill Journal of chemical theory and computation 13 (2), 870-876, 2017 | 68 | 2017 |
D. Peter TielemanCanada Research Chair in Molecular Simulation, University of CalgaryVerified email at ucalgary.ca
