| Structural and functional characterization of a lytic polysaccharide monooxygenase with broad substrate specificity AS Borisova, T Isaksen, M Dimarogona, AA Kognole, G Mathiesen, ... Journal of Biological Chemistry 290 (38), 22955-22969, 2015 | 215 | 2015 |
| Structural and molecular dynamics studies of a C1‐oxidizing lytic polysaccharide monooxygenase from Heterobasidion irregulare reveal amino acids important for … B Liu, AA Kognole, M Wu, B Westereng, MF Crowley, S Kim, ... The FEBS Journal 285 (12), 2225-2242, 2018 | 44 | 2018 |
| Inhibition of mammalian glycoprotein YKL-40: identification of the physiological ligand AA Kognole, CM Payne Journal of Biological Chemistry 292 (7), 2624-2636, 2017 | 39 | 2017 |
| CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field AA Kognole, J Lee, SJ Park, S Jo, P Chatterjee, JA Lemkul, J Huang, ... Journal of Computational Chemistry, 2021 | 34 | 2021 |
| Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides AA Kognole, AH Aytenfisu, AD MacKerell Journal of molecular modeling 26, 1-11, 2020 | 26 | 2020 |
| SILCS-RNA: Toward a structure-based drug design approach for targeting RNAs with small molecules AA Kognole, A Hazel, AD MacKerell Jr Journal of chemical theory and computation 18 (9), 5672-5691, 2022 | 12 | 2022 |
| Cellulose-specific Type B carbohydrate binding modules: understanding oligomeric and non-crystalline substrate recognition mechanisms AA Kognole, CM Payne Biotechnology for biofuels 11, 1-16, 2018 | 12 | 2018 |
| Mg2+ impacts the twister ribozyme through push-pull stabilization of nonsequential phosphate pairs AA Kognole, AD MacKerell Biophysical Journal 118 (6), 1424-1437, 2020 | 10 | 2020 |
| Extension of the charmm classical drude polarizable force field to n-and o-linked glycopeptides and glycoproteins AA Kognole, AH Aytenfisu, AD MacKerell Jr The Journal of Physical Chemistry B 126 (35), 6642-6653, 2022 | 9 | 2022 |
| Predicting partition coefficients of neutral and charged solutes in the mixed SLES–fatty acid micellar system M Turchi, AA Kognole, A Kumar, Q Cai, G Lian, AD MacKerell Jr The Journal of Physical Chemistry B 124 (9), 1653-1664, 2020 | 9 | 2020 |
| Cello-oligomer-binding dynamics and directionality in family 4 carbohydrate-binding modules AA Kognole, CM Payne Glycobiology 25 (10), 1100-1111, 2015 | 7 | 2015 |
| GPU‐specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations M Zhao, AA Kognole, S Jo, A Tao, A Hazel, AD MacKerell Jr Journal of Computational Chemistry 44 (20), 1719-1732, 2023 | 6 | 2023 |
| Contributions and competition of Mg2+ and K+ in folding and stabilization of the Twister Ribozyme AA Kognole, AD MacKerell RNA 26 (11), 1704-1715, 2020 | 6 | 2020 |
| Enhancing SILCS-MC via GPU acceleration and structural refinement with genetic algorithms M Zhao, W Yu, AA Kognole, A Tao, AD MacKerell Biophysical Journal 123 (3), 473a, 2024 | | 2024 |
| Molecular simulations of state-specific drug interactions with multiple cardiac ion channels to reveal mechanisms of arrhythmogenesis KC Rouen, K Ngo, AA Kognole, H Goel, A Orr, A Kumar, AE Cortez, ... Biophysical Journal 122 (3), 252a-253a, 2023 | | 2023 |
| High-Throughput Assessment of Molecular Mechanisms of Drug-Induced Arrhythmia Proclivities and Their Sex Dependence KC Rouen, K Ngo, A Kognole, J Dawson, A Emigh, S Bekker, ... Circulation 146 (Suppl_1), A15504-A15504, 2022 | | 2022 |
| Exploring drug arrythmogenicity via atomistic simulations of state-specific hERG-channel block KC Rouen, K Ngo, AA Kognole, JRD Dawson, B Bekker, V Yarov-Yarovoy, ... Biophysical Journal 121 (3), 51a-52a, 2022 | | 2022 |
| Enhanced Sampling of RNA Folding/Unfolding Configurations using Machine Learning/Grand Canonical Monte Carlo MY Sengul, AA Kognole, AD MacKerell Biophysical Journal 120 (3), 195a, 2021 | | 2021 |
| Development and Evaluation of the SILCS Methodology for Targeting RNA with Small Molecules AA Kognole, AD MacKerell Biophysical Journal 120 (3), 82a, 2021 | | 2021 |
| Changes in the ionic atmosphere impact the transition from compact intermediates to the folded state in Twister RNA AA Kognole American Chemical Society SciMeetings 1 (1), 2020 | | 2020 |
Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, BaltimoreVerified email at rx.umaryland.edu
