Simulations of the spike: molecular dynamics and SARS-CoV-2 von Pedebos, Conrado, Khalid, Syma

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Protein assemblies ejected directly from native membranes yield complexes for mass spectrometry von Chorev, Dror S, Baker, Lindsay A, Wu, Di, Beilsten-Edmands, Victoria, Rouse, Sarah L, Zeev-Ben-Mordehai, Tzviya, Jiko, Chimari, Samsudin, Firdaus, Gerle, Christoph, Khalid, Syma, Stewart, Alastair G, Matthews, Stephen J, Grünewald, Kay, Robinson, Carol V

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Communication between the leaflets of asymmetric membranes revealed from coarse-grain molecular dynamics simulations von Shearer, Jonathan, Khalid, Syma

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Uptake of monoaromatic hydrocarbons during biodegradation by FadL channel-mediated lateral diffusion von Somboon, Kamolrat, Doble, Anne, Bulmer, David, Baslé, Arnaud, Khalid, Syma, van den Berg, Bert

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The hitchhiker's guide to the periplasm: Unexpected molecular interactions of polymyxin B1 in E. coli von Pedebos, Conrado, Smith, Iain Peter Shand, Boags, Alister, Khalid, Syma

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The lipoprotein Pal stabilises the bacterial outer membrane during constriction by a mobilisation-and-capture mechanism von Szczepaniak, Joanna, Holmes, Peter, Rajasekar, Karthik, Kaminska, Renata, Samsudin, Firdaus, Inns, Patrick George, Rassam, Patrice, Khalid, Syma, Murray, Seán M., Redfield, Christina, Kleanthous, Colin

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AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics von Casalino, Lorenzo, Dommer, Abigail C, Gaieb, Zied, Barros, Emilia P, Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony T, Clyde, Austin, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian T, Simmerling, Carlos, Hardy, David J, Maia, Julio DC, Phillips, James C, Kurth, Thorsten, Stern, Abraham C, Huang, Lei, McCalpin, John D, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E, Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E

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Conformational dynamics and putative substrate extrusion pathways of the N-glycosylated outer membrane factor CmeC from Campylobacter jejuni von Newman, Kahlan E, Khalid, Syma

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Molecular dynamics simulations of bacterial outer membrane lipid extraction: Adequate sampling? von Shearer, Jonathan, Marzinek, Jan K., Bond, Peter J., Khalid, Syma

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Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study von Piggot, Thomas J, Piñeiro, Ángel, Khalid, Syma

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All-Atom Mesoscale Simulations Predict the Conformational Dynamics of Influenza Virus Surface Glycoproteins von Prakaash, Dheeraj, Khalid, Syma

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Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins von Gault, Joseph, Liko, Idlir, Landreh, Michael, Shutin, Denis, Bolla, Jani Reddy, Jefferies, Damien, Agasid, Mark, Yen, Hsin-Yung, Ladds, Marcus J. G. W., Lane, David P., Khalid, Syma, Mullen, Christopher, Remes, Philip M., Huguet, Romain, McAlister, Graeme, Goodwin, Michael, Viner, Rosa, Syka, John E.P., Robinson, Carol V.

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Structural Basis for Silicic Acid Uptake by Higher Plants von van den Berg, Bert, Pedebos, Conrado, Bolla, Jani R., Robinson, Carol V., Baslé, Arnaud, Khalid, Syma

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Donor-strand exchange drives assembly of the TasA scaffold in Bacillus subtilis biofilms von Böhning, Jan, Ghrayeb, Mnar, Pedebos, Conrado, Abbas, Daniel K., Khalid, Syma, Chai, Liraz, Bharat, Tanmay A. M.

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Lipid bilayers as potential ice nucleating agents von Miles, Christopher M, Hsu, Pin-Chia, Dixon, Ann M, Khalid, Syma, Sosso, Gabriele C

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Interaction of the antimicrobial peptide polymyxin B1 with both membranes of E. coli: a molecular dynamics study von Berglund, Nils A, Piggot, Thomas J, Jefferies, Damien, Sessions, Richard B, Bond, Peter J, Khalid, Syma

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Details of hydrophobic entanglement between small molecules and Braun’s lipoprotein within the cavity of the bacterial chaperone LolA von Boags, Alister, Samsudin, Firdaus, Khalid, Syma

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Uncovering cryptic pockets in the SARS-CoV-2 spike glycoprotein von Zuzic, Lorena, Samsudin, Firdaus, Shivgan, Aishwary T., Raghuvamsi, Palur V., Marzinek, Jan K., Boags, Alister, Pedebos, Conrado, Tulsian, Nikhil K., Warwicker, Jim, MacAry, Paul, Crispin, Max, Khalid, Syma, Anand, Ganesh S., Bond, Peter J.

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A novel fold for acyltransferase-3 (AT3) proteins provides a framework for transmembrane acyl-group transfer von Newman, Kahlan E, Tindall, Sarah N, Mader, Sophie L, Khalid, Syma, Thomas, Gavin H, Van Der Woude, Marjan W

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Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity von Huggins, David J., Biggin, Philip C., Dämgen, Marc A., Essex, Jonathan W., Harris, Sarah A., Henchman, Richard H., Khalid, Syma, Kuzmanic, Antonija, Laughton, Charles A., Michel, Julien, Mulholland, Adrian J., Rosta, Edina, Sansom, Mark S. P., van der Kamp, Marc W.

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