| 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 | 215 | 2016 |
| Structure-based discovery of dengue virus protease inhibitors SM Tomlinson, RD Malmstrom, A Russo, N Mueller, YP Pang, ... Antiviral research 82 (3), 110-114, 2009 | 135 | 2009 |
| New approaches to structure-based discovery of dengue protease inhibitors SM Tomlinson, RD Malmstrom, SJ Watowich Infectious Disorders-Drug Targets (Formerly Current Drug Targets-Infectious …, 2009 | 117 | 2009 |
| Application of molecular-dynamics based markov state models to functional proteins RD Malmstrom, CT Lee, AT Van Wart, RE Amaro Journal of chemical theory and computation 10 (7), 2648-2657, 2014 | 107 | 2014 |
| Allostery through the computational microscope: cAMP activation of a canonical signalling domain RD Malmstrom, AP Kornev, SS Taylor, RE Amaro Nature communications 6 (1), 7588, 2015 | 95 | 2015 |
| Structural basis for substrate specificity of alphavirus nsP2 proteases AT Russo, RD Malmstrom, MA White, SJ Watowich Journal of Molecular Graphics and Modelling 29 (1), 46-53, 2010 | 46 | 2010 |
| Using free energy of binding calculations to improve the accuracy of virtual screening predictions RD Malmstrom, SJ Watowich Journal of chemical information and modeling 51 (7), 1648-1655, 2011 | 40 | 2011 |
| A Kepler workflow tool for reproducible AMBER GPU molecular dynamics S Purawat, PU Ieong, RD Malmstrom, GJ Chan, AK Yeung, RC Walker, ... Biophysical Journal 112 (12), 2469-2474, 2017 | 31 | 2017 |
| Bridging scales through multiscale modeling: a case study on protein kinase A BW Boras, SP Hirakis, LW Votapka, RD Malmstrom, RE Amaro, ... Frontiers in physiology 6, 250, 2015 | 27 | 2015 |
| Electrostatic interactions as mediators in the allosteric activation of protein kinase A RIα E P. Barros, RD Malmstrom, K Nourbakhsh, JC Del Rio, AP Kornev, ... Biochemistry 56 (10), 1536-1545, 2017 | 18 | 2017 |
| Capturing invisible motions in the transition from ground to rare excited states of T4 lysozyme L99A JM Schiffer, VA Feher, RD Malmstrom, R Sida, RE Amaro Biophysical journal 111 (8), 1631-1640, 2016 | 18 | 2016 |
| Model of the ankyrin and SOCS box protein, ASB9, E3 ligase reveals a mechanism for dynamic ubiquitin transfer JM Schiffer, RD Malmstrom, J Parnell, C Ramirez-Sarmiento, J Reyes, ... Structure 24 (8), 1248-1256, 2016 | 14 | 2016 |
| Molecular simulations reveal an unresolved conformation of the type IA protein kinase A regulatory subunit and suggest its role in the cAMP regulatory mechanism SP Hirakis, RD Malmstrom, RE Amaro Biochemistry 56 (30), 3885-3888, 2017 | 12 | 2017 |
| Cytotoxicity of selected medicinal and nonmedicinal plant extracts to microbial and cervical cancer cells GM Booth, RD Malmstrom, E Kipp, A Paul BioMed Research International 2012, 2012 | 12 | 2012 |
| 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 |
| OCRE Domains of Splicing Factors RBM5 and RBM10: Tyrosine Ring‐Flip Frequencies Determined by Integrated Use of 1H NMR Spectroscopy and Molecular … BT Martin, RD Malmstrom, RE Amaro, K Wüthrich ChemBioChem 22 (3), 565-570, 2021 | 3 | 2021 |
| Cytotoxicity of selected plant extracts to microbial and cervical-cancer cells. RD Malmstrom, E Kipp, A Paul, G Booth ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 221, U174-U174, 2001 | 3 | 2001 |
| Seeing the unseen: Sampling the excited state of T4 lysozyme L99A with simulations on the Anton supercomputer J Schiffer, R Sida, D Arciniega, R Malmstrom, V Feher, R Amaro Biophysical Journal 110 (3), 11a-12a, 2016 | 1 | 2016 |
| PI3KGAMMA inhibitors J Varner, R Amaro, M Kaneda, R Malmstrom, V Feher US Patent 11,344,559, 2022 | | 2022 |
| Community participation in the D3R Continuous Evaluation of Ligand Pose Prediction (CELPP) competition J Wagner, S Liu, S Gathiaka, R Malmstrom, M Gilson, R Amaro ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
