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Biophysical Journal|August 6, 2015
Molecular Simulations of Gram-Negative Bacterial Membranes: A Vignette of Some Recent SuccessesJamie Parkin, Matthieu Chavent, Syma KhalidBiochimica Et Biophysica Acta|March 1, 2011
Exploring the conformational dynamics and membrane interactions of PorB from C. glutamicum: a multi-scale molecular dynamics simulation studyÁngel Piñeiro, Peter J Bond, Syma KhalidQRB Discovery|May 1, 2024
Titratable residues that drive RND efflux: Insights from molecular simulationsRobert Clark, Kahlan E Newman, Syma KhalidJournal of Chemical Theory and Computation|November 26, 2015
Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field StudyThomas J Piggot, Ángel Piñeiro, Syma KhalidJournal of Chemical Theory and Computation|February 25, 2026
Characterizing the Conformational Dynamics of the Ribose Transporter B Protein in Escherichia coli: Enhanced Sampling via Multiple Force FieldsNikolai Juraschko, Florencia Klein Rocha, Syma KhalidAccounts of Chemical Research|December 19, 2018
Atomistic and Coarse Grain Simulations of the Cell Envelope of Gram-Negative Bacteria: What Have We Learned?Syma Khalid, Thomas J Piggot, Firdaus SamsudinThe Journal of Physical Chemistry Letters|August 13, 2016
The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric ProfileTimothy S Carpenter, Jamie Parkin, Syma KhalidStructure (London, England : 1993)|February 5, 2019
Binding from Both Sides: TolR and Full-Length OmpA Bind and Maintain the Local Structure of the E. coli Cell WallAlister T Boags, Firdaus Samsudin, Syma KhalidNanomaterials (Basel, Switzerland)|March 29, 2017
The Nucleotide Capture Region of Alpha Hemolysin: Insights into Nanopore Design for DNA Sequencing from Molecular Dynamics SimulationsRichard M A Manara, Susana Tomasio, Syma KhalidBiophysical Reviews|January 20, 2022
Polymyxin B1 within the E. coli cell envelope: insights from molecular dynamics simulationsDhanushka Weerakoon, Kamen Petrov, Conrado Pedebos, et al.Pageof 14