| Martini 3: a general purpose force field for coarse-grained molecular dynamics PCT Souza, R Alessandri, J Barnoud, S Thallmair, I Faustino, ... Nature methods 18 (4), 382-388, 2021 | 638 | 2021 |
| Cation-π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field HM Khan, AD MacKerell Jr, N Reuter Journal of chemical theory and computation 15 (1), 7-12, 2018 | 70 | 2018 |
| A role for weak electrostatic interactions in peripheral membrane protein binding HM Khan, T He, E Fuglebakk, C Grauffel, B Yang, MF Roberts, ... Biophysical journal 110 (6), 1367-1378, 2016 | 55 | 2016 |
| Improving the Force Field Description of Tyrosine–Choline Cation−π Interactions: QM Investigation of Phenol–N(Me)4+ Interactions HM Khan, C Grauffel, R Broer, AD MacKerell Jr, RWA Havenith, N Reuter Journal of chemical theory and computation 12 (11), 5585-5595, 2016 | 44 | 2016 |
| Capturing Choline–Aromatics Cation− π Interactions in the MARTINI Force Field HM Khan, PCT Souza, S Thallmair, J Barnoud, AH De Vries, SJ Marrink, ... Journal of chemical theory and computation 16 (4), 2550-2560, 2020 | 41 | 2020 |
| Quantifying Transient Interactions between Bacillus Phosphatidylinositol-Specific Phospholipase-C and Phosphatidylcholine-Rich Vesicles B Yang, M Pu, HM Khan, L Friedman, N Reuter, MF Roberts, ... Journal of the American Chemical Society 137 (1), 14-17, 2015 | 29 | 2015 |
| Cryo-EM structure of the sodium-driven chloride/bicarbonate exchanger NDCBE W Wang, K Tsirulnikov, HR Zhekova, G Kayık, HM Khan, R Azimov, ... Nature communications 12 (1), 5690, 2021 | 26 | 2021 |
| Search and Subvert: Minimalist Bacterial Phosphatidylinositol-Specific Phospholipase C Enzymes MF Roberts, HM Khan, R Goldstein, N Reuter, A Gershenson Chemical reviews 118 (18), 8435-8473, 2018 | 26 | 2018 |
| On the wear mechanism of thin nickel film during AFM-based scratching process using molecular dynamics HM Khan, SG Kim Journal of mechanical science and technology 25, 2111-2120, 2011 | 25 | 2011 |
| Interfacial Aromatics Mediating Cation− π Interactions with Choline-Containing Lipids Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted … Q Waheed, HM Khan, T He, M Roberts, A Gershenson, N Reuter The journal of physical chemistry letters 10 (14), 3972-3977, 2019 | 23 | 2019 |
| Membrane docking of the synaptotagmin 7 C2A domain: Computation reveals interplay between electrostatic and hydrophobic contributions NL Chon, JR Osterberg, J Henderson, HM Khan, N Reuter, JD Knight, ... Biochemistry 54 (37), 5696-5711, 2015 | 21 | 2015 |
| Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter AS Schillinger, C Grauffel, HM Khan, Ø Halskau, N Reuter Biochimica et Biophysica Acta (BBA)-Biomembranes 1838 (12), 3191-3202, 2014 | 20 | 2014 |
| Insights into lipid-protein interactions from computer simulations DP Tieleman, BI Sejdiu, EA Cino, P Smith, E Barreto-Ojeda, HM Khan, ... Biophysical Reviews, 1-9, 2021 | 16 | 2021 |
| Phospholipids in Motion: High-Resolution 31P NMR Field Cycling Studies MF Roberts, J Cai, S V. Natarajan, HM Khan, N Reuter, A Gershenson, ... The Journal of Physical Chemistry B 125 (31), 8827-8838, 2021 | 11 | 2021 |
| CryoEM structures of anion exchanger 1 capture multiple states of inward-and outward-facing conformations HR Zhekova, J Jiang, W Wang, K Tsirulnikov, G Kayık, HM Khan, ... Communications Biology 5 (1), 1372, 2022 | 10 | 2022 |
| Allosteric coupling between drug binding and the aromatic cassette in the pore domain of the hERG1 channel: implications for a state-dependent blockade M Kudaibergenova, J Guo, HM Khan, F Zahid, J Lees-Miller, SY Noskov, ... Frontiers in pharmacology 11, 914, 2020 | 10 | 2020 |
| Refinement of a cryo-EM structure of hERG: Bridging structure and function HM Khan, J Guo, HJ Duff, DP Tieleman, SY Noskov Biophysical Journal 120 (4), 738-748, 2021 | 7 | 2021 |
| Standard binding free energy and membrane desorption mechanism for a phospholipase C EE Moutoussamy, HM Khan, MF Roberts, A Gershenson, C Chipot, ... Journal of Chemical Information and Modeling 62 (24), 6602-6613, 2022 | 6 | 2022 |
| Specificity of Loxosceles α clade phospholipase D enzymes for choline-containing lipids: Role of a conserved aromatic cage EE Moutoussamy, Q Waheed, GJ Binford, HM Khan, SM Moran, AR Eitel, ... PLOS Computational Biology 18 (2), e1009871, 2022 | 5 | 2022 |
| Atomistic modeling of scratching process based on atomic force microscope: effects of temperature HM Khan, SG Kim 2010 3rd International Nanoelectronics Conference (INEC), 134-135, 2010 | 3 | 2010 |
