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Robert Dean Malmstrom
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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
2212016
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
1382009
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
1182009
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
1072014
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
962015
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
482010
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
412011
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
322017
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
272015
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
182017
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
182016
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
142016
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
132017
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 (1), 106746, 2012
122012
Progress towards automated Kepler scientific workflows for computer-aided drug discovery and molecular simulations
PU Ieong, J SÝrensen, PL Vemu, CW Wong, ÷ Demir, NP Williams, ...
Procedia computer science 29, 1745-1755, 2014
102014
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 WŁthrich
ChemBioChem 22 (3), 565-570, 2021
32021
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
32001
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
12016
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
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Articles 1–20