| Electroporation of the E. coli and S. aureus membranes: molecular dynamics simulations of complex bacterial membranes TJ Piggot, DA Holdbrook, S Khalid The journal of physical chemistry B 115 (45), 13381-13388, 2011 | 270 | 2011 |
| Molecular dynamics simulations of phosphatidylcholine membranes: a comparative force field study TJ Piggot, A Pineiro, S Khalid Journal of chemical theory and computation 8 (11), 4593-4609, 2012 | 220 | 2012 |
| Interaction of the antimicrobial peptide polymyxin B1 with both membranes of E. coli: a molecular dynamics study NA Berglund, TJ Piggot, D Jefferies, RB Sessions, PJ Bond, S Khalid PLoS computational biology 11 (4), e1004180, 2015 | 178 | 2015 |
| Single-stranded DNA within nanopores: conformational dynamics and implications for sequencing; a molecular dynamics simulation study AT Guy, TJ Piggot, S Khalid Biophysical journal 103 (5), 1028-1036, 2012 | 123 | 2012 |
| On the calculation of acyl chain order parameters from lipid simulations TJ Piggot, JR Allison, RB Sessions, JW Essex Journal of chemical theory and computation 13 (11), 5683-5696, 2017 | 122 | 2017 |
| Evidence for phospholipid export from the bacterial inner membrane by the Mla ABC transport system GW Hughes, SCL Hall, CS Laxton, P Sridhar, AH Mahadi, C Hatton, ... Nature microbiology 4 (10), 1692-1705, 2019 | 115 | 2019 |
| OmpA: a flexible clamp for bacterial cell wall attachment F Samsudin, ML Ortiz-Suarez, TJ Piggot, PJ Bond, S Khalid Structure 24 (12), 2227-2235, 2016 | 100 | 2016 |
| Conformational dynamics and membrane interactions of the E. coli outer membrane protein FecA: a molecular dynamics simulation study TJ Piggot, DA Holdbrook, S Khalid Biochimica et Biophysica Acta (BBA)-Biomembranes 1828 (2), 284-293, 2013 | 79 | 2013 |
| Dissecting contributions to the denaturant sensitivities of proteins CE Dempsey, TJ Piggot, PE Mason Biochemistry 44 (2), 775-781, 2005 | 77 | 2005 |
| Molecular dynamics simulation of proteins TA Collier, TJ Piggot, JR Allison Protein Nanotechnology: Protocols, Instrumentation, and Applications, 311-327, 2020 | 76 | 2020 |
| Braun’s lipoprotein facilitates OmpA interaction with the Escherichia coli cell wall F Samsudin, A Boags, TJ Piggot, S Khalid Biophysical journal 113 (7), 1496-1504, 2017 | 70 | 2017 |
| Full-length OmpA: structure, function, and membrane interactions predicted by molecular dynamics simulations ML Ortiz-Suarez, F Samsudin, TJ Piggot, PJ Bond, S Khalid Biophysical journal 111 (8), 1692-1702, 2016 | 70 | 2016 |
| The structural basis for endotoxin-induced allosteric regulation of the Toll-like receptor 4 (TLR4) innate immune receptor T Paramo, TJ Piggot, CE Bryant, PJ Bond Journal of Biological Chemistry 288 (51), 36215-36225, 2013 | 66 | 2013 |
| Headgroup structure and cation binding in phosphatidylserine lipid bilayers H Antila, P Buslaev, F Favela-Rosales, TM Ferreira, I Gushchin, ... The Journal of Physical Chemistry B 123 (43), 9066-9079, 2019 | 60 | 2019 |
| Atomistic and coarse grain simulations of the cell envelope of gram-negative bacteria: what have we learned? S Khalid, TJ Piggot, F Samsudin Accounts of chemical research 52 (1), 180-188, 2018 | 47 | 2018 |
| A thermodynamic funnel drives bacterial lipopolysaccharide transfer in the TLR4 pathway RG Huber, NA Berglund, V Kargas, JK Marzinek, DA Holdbrook, S Khalid, ... Structure 26 (8), 1151-1161. e4, 2018 | 37 | 2018 |
| Dynamics of crowded vesicles: local and global responses to membrane composition DA Holdbrook, RG Huber, TJ Piggot, PJ Bond, S Khalid PloS one 11 (6), e0156963, 2016 | 36 | 2016 |
| Molecular dynamics simulation of the interaction of two linear battacin analogs with model gram-positive and gram-negative bacterial cell membranes A Chakraborty, E Kobzev, J Chan, GH de Zoysa, V Sarojini, TJ Piggot, ... ACS omega 6 (1), 388-400, 2020 | 32 | 2020 |
| Stability and membrane orientation of the fukutin transmembrane domain: a combined multiscale molecular dynamics and circular dichroism study DA Holdbrook, YM Leung, TJ Piggot, P Marius, PTF Williamson, S Khalid Biochemistry 49 (51), 10796-10802, 2010 | 32 | 2010 |
| Inverse conformational selection in lipid–protein binding A Bacle, P Buslaev, R Garcia-Fandino, F Favela-Rosales, ... Journal of the American Chemical Society 143 (34), 13701-13709, 2021 | 29 | 2021 |
