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Hanif M. Khan
Hanif M. Khan
Verified email at ucalgary.ca
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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
8212021
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
842018
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
612016
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
482020
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
482016
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
352021
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
352015
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
302018
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
292019
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
272011
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
222015
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
212021
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
212014
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
192022
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
122021
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
102020
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
92022
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
82022
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
72021
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
32010
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Articles 1–20