| Beyond shielding: the roles of glycans in the SARS-CoV-2 spike protein L Casalino, Z Gaieb, JA Goldsmith, CK Hjorth, AC Dommer, AM Harbison, ... ACS central science 6 (10), 1722-1734, 2020 | 914 | 2020 |
| Ensemble docking in drug discovery RE Amaro, J Baudry, J Chodera, Ö Demir, JA McCammon, Y Miao, ... Biophysical journal 114 (10), 2271-2278, 2018 | 447 | 2018 |
| An improved relaxed complex scheme for receptor flexibility in computer-aided drug design RE Amaro, R Baron, JA McCammon Journal of computer-aided molecular design 22, 693-705, 2008 | 395 | 2008 |
| A glycan gate controls opening of the SARS-CoV-2 spike protein T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ... Nature chemistry 13 (10), 963-968, 2021 | 333 | 2021 |
| SARS-CoV-2 escape in vitro from a highly neutralizing COVID-19 convalescent plasma E Andreano, G Piccini, D Licastro, L Casalino, NV Johnson, I Paciello, ... BioRxiv, 2020 | 281 | 2020 |
| Structural basis for targeted DNA cytosine deamination and mutagenesis by APOBEC3A and APOBEC3B K Shi, MA Carpenter, S Banerjee, NM Shaban, K Kurahashi, ... Nature structural & molecular biology 24 (2), 131-139, 2017 | 270 | 2017 |
| Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53 CD Wassman, R Baronio, Ö Demir, BD Wallentine, CK Chen, LV Hall, ... Nature communications 4 (1), 1407, 2013 | 249 | 2013 |
| Emerging computational methods for the rational discovery of allosteric drugs JR Wagner, CT Lee, JD Durrant, RD Malmstrom, VA Feher, RE Amaro Chemical reviews 116 (11), 6370-6390, 2016 | 248 | 2016 |
| POVME 2.0: an enhanced tool for determining pocket shape and volume characteristics JD Durrant, L Votapka, J Sørensen, RE Amaro Journal of chemical theory and computation 10 (11), 5047-5056, 2014 | 248 | 2014 |
| Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase LS Cheng, RE Amaro, D Xu, WW Li, PW Arzberger, JA McCammon Journal of medicinal chemistry 51 (13), 3878-3894, 2008 | 246 | 2008 |
| Simulation-based approaches for determining membrane permeability of small compounds CT Lee, J Comer, C Herndon, N Leung, A Pavlova, RV Swift, C Tung, ... Journal of chemical information and modeling 56 (4), 721-733, 2016 | 229 | 2016 |
| SARS-CoV-2 escape from a highly neutralizing COVID-19 convalescent plasma E Andreano, G Piccini, D Licastro, L Casalino, NV Johnson, I Paciello, ... Proceedings of the National Academy of Sciences 118 (36), e2103154118, 2021 | 222 | 2021 |
| D3R grand challenge 2015: evaluation of protein–ligand pose and affinity predictions S Gathiaka, S Liu, M Chiu, H Yang, JA Stuckey, YN Kang, J Delproposto, ... Journal of computer-aided molecular design 30, 651-668, 2016 | 219 | 2016 |
| POVME 3.0: software for mapping binding pocket flexibility JR Wagner, J Sørensen, N Hensley, C Wong, C Zhu, T Perison, ... Journal of chemical theory and computation 13 (9), 4584-4592, 2017 | 218 | 2017 |
| D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies Z Gaieb, S Liu, S Gathiaka, M Chiu, H Yang, C Shao, VA Feher, ... Journal of computer-aided molecular design 32, 1-20, 2018 | 203 | 2018 |
| Weighted implementation of suboptimal paths (WISP): an optimized algorithm and tool for dynamical network analysis AT Van Wart, J Durrant, L Votapka, RE Amaro Journal of chemical theory and computation 10 (2), 511-517, 2014 | 191 | 2014 |
| Exploring residue component contributions to dynamical network models of allostery AT VanWart, J Eargle, Z Luthey-Schulten, RE Amaro Journal of chemical theory and computation 8 (8), 2949-2961, 2012 | 184 | 2012 |
| Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design RE Amaro, DDL Minh, LS Cheng, WM Lindstrom, AJ Olson, JH Lin, WW Li, ... Journal of the American Chemical Society 129 (25), 7764-7765, 2007 | 184 | 2007 |
| A critical overview of computational approaches employed for COVID-19 drug discovery EN Muratov, R Amaro, CH Andrade, N Brown, S Ekins, D Fourches, ... Chemical Society Reviews 50 (16), 9121-9151, 2021 | 183 | 2021 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 177 | 2021 |
Prof. J. Andrew McCammonUniversity of California, San DiegoVerified email at ucsd.edu
