| Net charge per residue modulates conformational ensembles of intrinsically disordered proteins AH Mao, SL Crick, A Vitalis, CL Chicoine, RV Pappu Proceedings of the National Academy of Sciences 107 (18), 8183-8188, 2010 | 558 | 2010 |
| ABSINTH: a new continuum solvation model for simulations of polypeptides in aqueous solutions A Vitalis, RV Pappu Journal of computational chemistry 30 (5), 673-699, 2009 | 331 | 2009 |
| PELE: protein energy landscape exploration. A novel Monte Carlo based technique KW Borrelli, A Vitalis, R Alcantara, V Guallar Journal of chemical theory and computation 1 (6), 1304-1311, 2005 | 257 | 2005 |
| A polymer physics perspective on driving forces and mechanisms for protein aggregation RV Pappu, X Wang, A Vitalis, SL Crick Archives of biochemistry and biophysics 469 (1), 132-141, 2008 | 182 | 2008 |
| Quantitative characterization of intrinsic disorder in polyglutamine: insights from analysis based on polymer theories A Vitalis, X Wang, RV Pappu Biophysical journal 93 (6), 1923-1937, 2007 | 169 | 2007 |
| Characterizing the conformational ensemble of monomeric polyglutamine X Wang, A Vitalis, MA Wyczalkowski, RV Pappu Proteins: Structure, Function, and Bioinformatics 63 (2), 297-311, 2006 | 156 | 2006 |
| Methods for Monte Carlo simulations of biomacromolecules A Vitalis, RV Pappu Annual reports in computational chemistry 5, 49-76, 2009 | 149 | 2009 |
| Modulation of polyglutamine conformations and dimer formation by the N-terminus of huntingtin TE Williamson, A Vitalis, SL Crick, RV Pappu Journal of molecular biology 396 (5), 1295-1309, 2010 | 145 | 2010 |
| Atomistic simulations of the effects of polyglutamine chain length and solvent quality on conformational equilibria and spontaneous homodimerization A Vitalis, X Wang, RV Pappu Journal of molecular biology 384 (1), 279-297, 2008 | 140 | 2008 |
| Quantitative assessments of the distinct contributions of polypeptide backbone amides versus side chain groups to chain expansion via chemical denaturation AS Holehouse, K Garai, N Lyle, A Vitalis, RV Pappu Journal of the American Chemical Society 137 (8), 2984-2995, 2015 | 110 | 2015 |
| Assessing the contribution of heterogeneous distributions of oligomers to aggregation mechanisms of polyglutamine peptides A Vitalis, RV Pappu Biophysical chemistry 159 (1), 14-23, 2011 | 107 | 2011 |
| Thermodynamics of β-sheet formation in polyglutamine A Vitalis, N Lyle, RV Pappu Biophysical Journal 97 (1), 303-311, 2009 | 103 | 2009 |
| Dynamic microfluidic control of supramolecular peptide self-assembly ZA Arnon, A Vitalis, A Levin, TCT Michaels, A Caflisch, TPJ Knowles, ... Nature communications 7 (1), 13190, 2016 | 97 | 2016 |
| Micelle-like architecture of the monomer ensemble of Alzheimer’s amyloid-β peptide in aqueous solution and its implications for Aβ aggregation A Vitalis, A Caflisch Journal of molecular biology 403 (1), 148-165, 2010 | 86 | 2010 |
| Efficient construction of mesostate networks from molecular dynamics trajectories A Vitalis, A Caflisch Journal of chemical theory and computation 8 (3), 1108-1120, 2012 | 52 | 2012 |
| Disordered binding of small molecules to Aβ (12–28) M Convertino, A Vitalis, A Caflisch Journal of Biological Chemistry 286 (48), 41578-41588, 2011 | 48 | 2011 |
| Improved Atomistic Monte Carlo Simulations Demonstrate That Poly-l-Proline Adopts Heterogeneous Ensembles of Conformations of Semi-Rigid Segments … A Radhakrishnan, A Vitalis, AH Mao, AT Steffen, RV Pappu The journal of physical chemistry B 116 (23), 6862-6871, 2012 | 41 | 2012 |
| Amyloid β fibril elongation by monomers involves disorder at the tip M Bacci, J Vymětal, M Mihajlovic, A Caflisch, A Vitalis Journal of chemical theory and computation 13 (10), 5117-5130, 2017 | 36 | 2017 |
| ISIM: a program for grand canonical Monte Carlo simulations of the ionic environment of biomolecules A Vitalis*, NA Baker, JA McCammon Molecular Simulation 30 (1), 45-61, 2004 | 33 | 2004 |
| New estimators for calculating solvation entropy and enthalpy and comparative assessments of their accuracy and precision MA Wyczalkowski, A Vitalis, RV Pappu The Journal of Physical Chemistry B 114 (24), 8166-8180, 2010 | 31 | 2010 |
Rohit V. PappuGene K. Beare Distinguished Professor of Biomedical Engineering, Washington University in St. LouisVerified email at wustl.edu
