| 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 | 230 | 2016 |
| Mechanism of 150-cavity formation in influenza neuraminidase RE Amaro, RV Swift, L Votapka, WW Li, RC Walker, RM Bush Nature communications 2 (1), 388, 2011 | 152 | 2011 |
| Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR? RV Swift, RE Amaro Chemical biology & drug design 81 (1), 61-71, 2013 | 92 | 2013 |
| Novel Naphthalene-Based Inhibitors of Trypanosoma brucei RNA Editing Ligase 1 JD Durrant, L Hall, RV Swift, M Landon, A Schnaufer, RE Amaro PLoS neglected tropical diseases 4 (8), e803, 2010 | 90 | 2010 |
| Continuous evaluation of ligand protein predictions: a weekly community challenge for drug docking JR Wagner, CP Churas, S Liu, RV Swift, M Chiu, C Shao, VA Feher, ... Structure 27 (8), 1326-1335. e4, 2019 | 45 | 2019 |
| Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics M Fajer, RV Swift, JA McCammon Journal of computational chemistry 30 (11), 1719-1725, 2009 | 43 | 2009 |
| Computation-guided discovery of influenza endonuclease inhibitors E Chen, RV Swift, N Alderson, VA Feher, GS Feng, RE Amaro ACS medicinal chemistry letters 5 (1), 61-64, 2014 | 35 | 2014 |
| Molecular docking to flexible targets J Sørensen, Ö Demir, RV Swift, VA Feher, RE Amaro Molecular Modeling of Proteins, 445-469, 2015 | 28 | 2015 |
| Rational prediction with molecular dynamics for hit identification S E Nichols, R V Swift, R E Amaro Current topics in medicinal chemistry 12 (18), 2002-2012, 2012 | 28 | 2012 |
| Substrate induced population shifts and stochastic gating in the PBCV-1 mRNA capping enzyme RV Swift, JA McCammon Journal of the American Chemical Society 131 (14), 5126-5133, 2009 | 27 | 2009 |
| Enhancing virtual screening performance of protein kinases with molecular dynamics simulations TL Offutt, RV Swift, RE Amaro Journal of Chemical Information and Modeling 56 (10), 1923-1935, 2016 | 26 | 2016 |
| Knowledge-based methods to train and optimize virtual screening ensembles RV Swift, SA Jusoh, TL Offutt, ES Li, RE Amaro Journal of chemical information and modeling 56 (5), 830-842, 2016 | 25 | 2016 |
| Modeling the pharmacodynamics of passive membrane permeability RV Swift, RE Amaro Journal of computer-aided molecular design 25, 1007-1017, 2011 | 25 | 2011 |
| Biochemical, structural and molecular dynamics analyses of the potential virulence factor RipA from Yersinia pestis R Torres, RV Swift, N Chim, N Wheatley, B Lan, BR Atwood, C Pujol, ... PLoS One 6 (9), e25084, 2011 | 25 | 2011 |
| Functional and Structural Insights Revealed by Molecular Dynamics Simulations of an Essential RNA Editing Ligase in Trypanosoma brucei RE Amaro, RV Swift, JA McCammon PLoS neglected tropical diseases 1 (2), e68, 2007 | 24 | 2007 |
| Catalytically requisite conformational dynamics in the mRNA-capping enzyme probed by targeted molecular dynamics RV Swift, JA McCammon Biochemistry 47 (13), 4102-4111, 2008 | 23 | 2008 |
| Discovery and design of DNA and RNA ligase inhibitors in infectious microorganisms RV Swift, RE Amaro Expert opinion on drug discovery 4 (12), 1281-1294, 2009 | 15 | 2009 |
| Toward understanding the conformational dynamics of RNA ligation RV Swift, J Durrant, RE Amaro, JA McCammon Biochemistry 48 (4), 709-719, 2009 | 15 | 2009 |
| Progress towards automated Kepler scientific workflows for computer-aided drug discovery and molecular simulations PU Ieong, J Sørensen, PL Vemu, CW Wong, Ö Demir, NP Williams, ... Procedia computer science 29, 1745-1755, 2014 | 10 | 2014 |
| Magnesium-induced nucleophile activation in the guanylyltransferase mRNA capping enzyme RV Swift, CD Ong, RE Amaro Biochemistry 51 (51), 10236-10243, 2012 | 10 | 2012 |
