| CryptoSite: expanding the druggable proteome by characterization and prediction of cryptic binding sites P Cimermancic, P Weinkam, TJ Rettenmaier, L Bichmann, DA Keedy, ... Journal of molecular biology 428 (4), 709-719, 2016 | 224 | 2016 |
| Expression of nestin by neural cells in the adult rat and human brain ML Hendrickson, AJ Rao, ONA Demerdash, RE Kalil PloS one 6 (4), e18535, 2011 | 199 | 2011 |
| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 180 | 2020 |
| Community-wide assessment of protein-interface modeling suggests improvements to design methodology SJ Fleishman, TA Whitehead, EM Strauch, JE Corn, S Qin, HX Zhou, ... Journal of molecular biology 414 (2), 289-302, 2011 | 159 | 2011 |
| Community‐wide evaluation of methods for predicting the effect of mutations on protein–protein interactions R Moretti, SJ Fleishman, R Agius, M Torchala, PA Bates, PL Kastritis, ... Proteins: Structure, Function, and Bioinformatics 81 (11), 1980-1987, 2013 | 115 | 2013 |
| Assessing ion–water interactions in the AMOEBA force field using energy decomposition analysis of electronic structure calculations Y Mao, O Demerdash, M Head-Gordon, T Head-Gordon Journal of chemical theory and computation 12 (11), 5422-5437, 2016 | 101 | 2016 |
| From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis Y Mao, M Loipersberger, PR Horn, A Das, O Demerdash, DS Levine, ... Annual review of physical chemistry 72 (1), 641-666, 2021 | 90 | 2021 |
| Advanced potential energy surfaces for molecular simulation A Albaugh, HA Boateng, RT Bradshaw, ON Demerdash, J Dziedzic, ... The Journal of Physical Chemistry B 120 (37), 9811-9832, 2016 | 89 | 2016 |
| Advanced potential energy surfaces for condensed phase simulation O Demerdash, EH Yap, T Head-Gordon Annual review of physical chemistry 65 (1), 149-174, 2014 | 78 | 2014 |
| Structure-based predictive models for allosteric hot spots ONA Demerdash, MD Daily, JC Mitchell PLoS computational biology 5 (10), e1000531, 2009 | 75 | 2009 |
| An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction A Albaugh, O Demerdash, T Head-Gordon The Journal of Chemical Physics 143 (17), 2015 | 66 | 2015 |
| Advanced models for water simulations O Demerdash, LP Wang, T Head‐Gordon Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1355, 2018 | 58 | 2018 |
| Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations O Demerdash, Y Mao, T Liu, M Head-Gordon, T Head-Gordon The Journal of chemical physics 147 (16), 2017 | 49 | 2017 |
| Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network M Mohan, O Demerdash, BA Simmons, JC Smith, MK Kidder, S Singh Green Chemistry 25 (9), 3475-3492, 2023 | 39 | 2023 |
| Improvements to the AMOEBA force field by introducing anisotropic atomic polarizability of the water molecule AK Das, ON Demerdash, T Head-Gordon Journal of chemical theory and computation 14 (12), 6722-6733, 2018 | 39 | 2018 |
| Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro MA Hameedi, E T. Prates, MR Garvin, II Mathews, BK Amos, ... Nature Communications 13 (1), 5285, 2022 | 29 | 2022 |
| Potential pathogenicity determinants identified from structural proteomics of SARS-CoV and SARS-CoV-2 ET Prates, MR Garvin, M Pavicic, P Jones, M Shah, O Demerdash, ... Molecular biology and evolution 38 (2), 702-715, 2021 | 28 | 2021 |
| Using small-angle scattering data and parametric machine learning to optimize force field parameters for intrinsically disordered proteins O Demerdash, UR Shrestha, L Petridis, JC Smith, JC Mitchell, ... Frontiers in molecular biosciences 6, 64, 2019 | 26 | 2019 |
| Convergence of the many-body expansion for energy and forces for classical polarizable models in the condensed phase O Demerdash, T Head-Gordon Journal of chemical theory and computation 12 (8), 3884-3893, 2016 | 26 | 2016 |
| Solution structure of human myeloid-derived growth factor suggests a conserved function in the endoplasmic reticulum V Bortnov, M Tonelli, W Lee, Z Lin, DS Annis, ON Demerdash, A Bateman, ... Nature communications 10 (1), 5612, 2019 | 25 | 2019 |
