| Random-coil behavior and the dimensions of chemically unfolded proteins JE Kohn, IS Millett, J Jacob, B Zagrovic, TM Dillon, N Cingel, RS Dothager, ... Proceedings of the National Academy of Sciences 101 (34), 12491-12496, 2004 | 724 | 2004 |
| Atomistic protein folding simulations on the submillisecond time scale using worldwide distributed computing VS Pande, I Baker, J Chapman, SP Elmer, S Khaliq, SM Larson, YM Rhee, ... Biopolymers: Original Research on Biomolecules 68 (1), 91-109, 2003 | 465 | 2003 |
| Simulation of folding of a small alpha-helical protein in atomistic detail using worldwide-distributed computing B Zagrovic, CD Snow, MR Shirts, VS Pande Journal of molecular biology 323 (5), 927-937, 2002 | 375 | 2002 |
| β-hairpin folding simulations in atomistic detail using an implicit solvent model B Zagrovic, EJ Sorin, V Pande Journal of molecular biology 313 (1), 151-169, 2001 | 321 | 2001 |
| The Trp cage: folding kinetics and unfolded state topology via molecular dynamics simulations CD Snow, B Zagrovic, VS Pande Journal of the American Chemical Society 124 (49), 14548-14549, 2002 | 291 | 2002 |
| Determination of ensemble-average pairwise root mean-square deviation from experimental B-factors A Kuzmanic, B Zagrovic Biophysical journal 98 (5), 861-871, 2010 | 267 | 2010 |
| Conformational selection and induced fit mechanism underlie specificity in noncovalent interactions with ubiquitin T Wlodarski, B Zagrovic Proceedings of the National Academy of Sciences 106 (46), 19346-19351, 2009 | 211 | 2009 |
| Native-like mean structure in the unfolded ensemble of small proteins B Zagrovic, CD Snow, S Khaliq, MR Shirts, VS Pande Journal of molecular biology 323 (1), 153-164, 2002 | 208 | 2002 |
| Solvent viscosity dependence of the folding rate of a small protein: distributed computing study B Zagrovic, V Pande Journal of computational chemistry 24 (12), 1432-1436, 2003 | 200 | 2003 |
| Unusual compactness of a polyproline type II structure B Zagrovic, J Lipfert, EJ Sorin, IS Millett, WF van Gunsteren, S Doniach, ... Proceedings of the National Academy of Sciences 102 (33), 11698-11703, 2005 | 148 | 2005 |
| Are current atomistic force fields accurate enough to study proteins in crowded environments? D Petrov, B Zagrovic PLoS computational biology 10 (5), e1003638, 2014 | 130 | 2014 |
| Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications C Margreitter, D Petrov, B Zagrovic Nucleic acids research 41 (W1), W422-W426, 2013 | 119 | 2013 |
| X-ray refinement significantly underestimates the level of microscopic heterogeneity in biomolecular crystals A Kuzmanic, NS Pannu, B Zagrovic Nature communications 5 (1), 1-10, 2014 | 109 | 2014 |
| Comparing atomistic simulation data with the NMR experiment: how much can NOEs actually tell us? B Zagrovic, WF Van Gunsteren Proteins: Structure, Function, and Bioinformatics 63 (1), 210-218, 2006 | 105 | 2006 |
| A systematic framework for molecular dynamics simulations of protein post-translational modifications D Petrov, C Margreitter, M Grandits, C Oostenbrink, B Zagrovic PLoS computational biology 9 (7), e1003154, 2013 | 87 | 2013 |
| How large is an α-helix? Studies of the radii of gyration of helical peptides by small-angle X-ray scattering and molecular dynamics B Zagrovic, G Jayachandran, IS Millett, S Doniach, VS Pande Journal of molecular biology 353 (2), 232-241, 2005 | 79 | 2005 |
| Computational analysis of the mechanism and thermodynamics of inhibition of phosphodiesterase 5A by synthetic ligands B Zagrovic, WF van Gunsteren Journal of chemical theory and computation 3 (1), 301-311, 2007 | 59 | 2007 |
| Conformational averaging in structural biology: issues, challenges and computational solutions D Kruschel, B Zagrovic Molecular Biosystems 5 (12), 1606-1616, 2009 | 56 | 2009 |
| Mechanism of cargo-directed Atg8 conjugation during selective autophagy D Fracchiolla, J Sawa-Makarska, B Zens, A de Ruiter, G Zaffagnini, ... Elife 5, e18544, 2016 | 54 | 2016 |
| Structural correspondence between the α-helix and the random-flight chain resolves how unfolded proteins can have native-like properties B Zagrovic, VS Pande Nature Structural & Molecular Biology 10 (11), 955-961, 2003 | 53 | 2003 |
