DOCK 6: Impact of new features and current docking performance WJ Allen, TE Balius, S Mukherjee, SR Brozell, DT Moustakas, PT Lang, ... Journal of computational chemistry 36 (15), 1132-1156, 2015 | 726 | 2015 |
Development and validation of a modular, extensible docking program: DOCK 5 DT Moustakas, PT Lang, S Pegg, E Pettersen, ID Kuntz, N Brooijmans, ... Journal of computer-aided molecular design 20 (10), 601-619, 2006 | 552 | 2006 |
Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase PW Snyder, J Mecinović, DT Moustakas, SW Thomas III, M Harder, ... Proceedings of the National Academy of Sciences 108 (44), 17889-17894, 2011 | 383 | 2011 |
The Necessary Nitrogen Atom: A Versatile High-Impact Design Element for Multiparameter Optimization LD Pennington, DT Moustakas Journal of Medicinal Chemistry, 2017 | 291 | 2017 |
SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids J Jansen, KC Reimer, JS Nagai, FS Varghese, GJ Overheul, M de Beer, ... Cell stem cell 29 (2), 217-231. e8, 2022 | 183 | 2022 |
Fragment-based lead discovery and design D Joseph-McCarthy, AJ Campbell, G Kern, D Moustakas Journal of chemical information and modeling 54 (3), 693-704, 2014 | 163 | 2014 |
Is it the shape of the cavity, or the shape of the water in the cavity? PW Snyder, MR Lockett, DT Moustakas, GM Whitesides The European Physical Journal Special Topics 223 (5), 853-891, 2014 | 162 | 2014 |
Structure of tRNA pseudouridine synthase TruB and its RNA complex: RNA recognition through a combination of rigid docking and induced fit H Pan, S Agarwalla, DT Moustakas, J Finer-Moore, RM Stroud Proceedings of the National Academy of Sciences 100 (22), 12648-12653, 2003 | 154 | 2003 |
Dependence of avidity on linker length for a bivalent ligand–bivalent receptor model system ET Mack, PW Snyder, R Perez-Castillejos, B Bilgiçer, DT Moustakas, ... Journal of the American Chemical Society 134 (1), 333-345, 2011 | 118 | 2011 |
Pharmacophore‐based molecular docking to account for ligand flexibility D Joseph‐McCarthy, BE Thomas IV, M Belmarsh, D Moustakas, ... Proteins: Structure, Function, and Bioinformatics 51 (2), 172-188, 2003 | 113 | 2003 |
Unraveling the interface of signal recognition particle and its receptor by using chemical cross-linking and tandem mass spectrometry F Chu, S Shan, DT Moustakas, F Alber, PF Egea, RM Stroud, P Walter, ... Proceedings of the National Academy of Sciences of the United States of …, 2004 | 110 | 2004 |
Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the Hydrophobic Wall of Carbonic Anhydrase J Mecinovic, PW Snyder, KA Mirica, S Bai, ET Mack, RL Kwant, ... Journal of the American Chemical Society, 2011 | 98 | 2011 |
Evaluating free energies of binding and conservation of crystallographic waters using SZMAP AS Bayden, DT Moustakas, D Joseph-McCarthy, ML Lamb Journal of chemical information and modeling 55 (8), 1552-1565, 2015 | 87 | 2015 |
The first structure of an RNA m5C methyltransferase, Fmu, provides insight into catalytic mechanism and specific binding of RNA substrate PG Foster, CR Nunes, P Greene, D Moustakas, RM Stroud Structure 11 (12), 1609-1620, 2003 | 72 | 2003 |
Discovery of a potent respiratory syncytial virus RNA polymerase inhibitor H Xiong, M Foulk, L Aschenbrenner, J Fan, CL Tiong-Yip, KD Johnson, ... Bioorganic & medicinal chemistry letters 23 (24), 6789-6793, 2013 | 71 | 2013 |
Thermodynamic Parameters for the Association of Fluorinated Benzenesulfonamides with Bovine Carbonic Anhydrase II VM Krishnamurthy, BR Bohall, CY Kim, DT Moustakas, DW Christianson, ... Chemistry–An Asian Journal 2 (1), 94-105, 2007 | 68 | 2007 |
Increasing the net charge and decreasing the hydrophobicity of bovine carbonic anhydrase decreases the rate of denaturation with sodium dodecyl sulfate KL Gudiksen, I Gitlin, DT Moustakas, GM Whitesides Biophysical journal 91 (1), 298-310, 2006 | 56 | 2006 |
Complexes of native Ubiquitin and dodecyl sulfate illustrate the nature of hydrophobic and electrostatic interactions in the binding of proteins and surfactants BF Shaw, GF Schneider, H Arthanari, M Narovlyansky, D Moustakas, ... Journal of the American Chemical Society 133 (44), 17681-17695, 2011 | 55 | 2011 |
COVID moonshot: open science discovery of SARS-CoV-2 main protease inhibitors by combining crowdsourcing, high-throughput experiments, computational simulations, and machine … H Achdout, A Aimon, E Bar-David, H Barr, A Ben-Shmuel, J Bennett, ... bioRxiv, 2020 | 48 | 2020 |
Design of a Heterobivalent Ligand to Inhibit IgE Clustering on Mast Cells MW Handlogten, T Kiziltepe, DT Moustakas, B Bilgiçer Chemistry & Biology 18 (9), 1179-1188, 2011 | 48 | 2011 |