| 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 | 182 | 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 | 33 | 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 | 28 | 2017 |
| 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 | 14 | 2020 |
| 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 | 13 | 2021 |
| 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 | 7 | 2018 |
| Cello-oligomer-binding dynamics and directionality in family 4 carbohydrate-binding modules AA Kognole, CM Payne Glycobiology 25 (10), 1100-1111, 2015 | 6 | 2015 |
| Mg2+ impacts the twister ribozyme through push-pull stabilization of nonsequential phosphate pairs AA Kognole, AD MacKerell Jr Biophysical Journal 118 (6), 1424-1437, 2020 | 4 | 2020 |
| 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 | 4 | 2020 |
| 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 | 3 | 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 | 1 | 2022 |
| 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 | 1 | 2022 |
| 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 |
| The Role of Mg+ 2 Ion Interactions in Folding of the Twister Ribozyme and PreQ1 Riboswitch Revealed through Umbrella Sampling Combined with Oscillating Chemical Potential Grand … AA Kognole, AD MacKerell Biophysical Journal 116 (3), 352a, 2019 | | 2019 |
| UNDERSTANDING CARBOHYDRATE RECOGNITION MECHANISMS IN NON-CATALYTIC PROTEINS THROUGH MOLECULAR SIMULATIONS AA Kognole | | 2018 |
Christina M. PayneProgram Director, National Science FoundationVerified email at nsf.gov
