H. Khan

发表

Interfacial Choline-Aromatic Cation-Pi Interactions Can Contribute as Much to Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates

N. Reuter, A. Gershenson, Tao He, 2019 .

Specificity of Loxosceles α clade phospholipase D enzymes for choline-containing lipids: Role of a conserved aromatic cage

N. Reuter, M. Cordes, G. Binford, 2021, bioRxiv.

The voltage-sensing domain of a hERG1 mutant is a cation-selective channel.

Williams E. Miranda, D. Tieleman, H. Duff, 2022, Biophysical journal.

Martini 3: a general purpose force field for coarse-grained molecular dynamics

Bart M. H. Bruininks, Paulo C. T. Souza, N. Reuter, 2021, Nature Methods.

Interfacial Aromatics Mediating Cation-Π Interactions with Choline Containing Lipids Can Contribute As Much To Peripheral Protein Affinity for Membranes as Aromatics Inserted Below the Phosphates.

N. Reuter, A. Gershenson, Tao He, 2019, The journal of physical chemistry letters.

CryoEM structures of anion exchanger 1 capture multiple states of inward- and outward-facing conformations

D. Tieleman, S. Noskov, Jiansen Jiang, 2022, Communications biology.

Search and Subvert: Minimalist Bacterial Phosphatidylinositol-Specific Phospholipase C Enzymes.

N. Reuter, A. Gershenson, R. Goldstein, 2018, Chemical reviews.

Cryo-EM structure of the sodium-driven chloride/bicarbonate exchanger NDCBE

Z. Zhou, S. Noskov, I. Kurtz, 2021, Nature Communications.

Insights into lipid-protein interactions from computer simulations

D. Tieleman, E. Cino, V. Corradi, 2021, Biophysical Reviews.

Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4+ Interactions.

Alexander D. MacKerell, N. Reuter, Cédric Grauffel, 2016, Journal of chemical theory and computation.

Quantifying Transient Interactions between Bacillus Phosphatidylinositol-Specific Phospholipase-C and Phosphatidylcholine-Rich Vesicles

N. Reuter, A. Gershenson, Larry J. Friedman, 2014, Journal of the American Chemical Society.

A Role for Weak Electrostatic Interactions in Peripheral Membrane Protein Binding

N. Reuter, E. Fuglebakk, A. Gershenson, 2016, Biophysical journal.

Refinement of a Cryo-EM Structure of hERG: Bridging Structure and Function

D. Tieleman, H. Duff, S. Noskov, 2020, bioRxiv.

Standard Binding Free Energy and Membrane Desorption Mechanism for a Phospholipase C

C. Chipot, N. Reuter, A. Gershenson, 2021, J. Chem. Inf. Model..

Cation-π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field.

Alexander D. MacKerell, N. Reuter, H. Khan, 2018, Journal of chemical theory and computation.

Allosteric Coupling Between Drug Binding and the Aromatic Cassette in the Pore Domain of the hERG1 Channel: Implications for a State-Dependent Blockade

H. Duff, S. Noskov, H. M. Khan, 2020, Frontiers in Pharmacology.

Two homologous neutrophil serine proteases bind to POPC vesicles with different affinities: When aromatic amino acids matter.

N. Reuter, A. Schillinger, Cédric Grauffel, 2014, Biochimica et biophysica acta.

Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field

Paulo C. T. Souza, N. Reuter, S. Marrink, 2020, Journal of chemical theory and computation.

Membrane Docking of the Synaptotagmin 7 C2A Domain: Computation Reveals Interplay between Electrostatic and Hydrophobic Contributions.

Jack A. Henderson, N. Reuter, Hai Lin, 2015, Biochemistry.

Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)4+ Interactions.

Alexander D. MacKerell, N. Reuter, Cédric Grauffel, 2016, Journal of Chemical Theory and Computation.