| Coarse-grained molecular dynamics simulations of membrane proteins and peptides PJ Bond, J Holyoake, A Ivetac, S Khalid, MSP Sansom Journal of structural biology 157 (3), 593-605, 2007 | 384 | 2007 |
| 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 |
| Membrane protein structure, function, and dynamics: a perspective from experiments and theory Z Cournia, TW Allen, I Andricioaei, B Antonny, D Baum, G Brannigan, ... The Journal of membrane biology 248, 611-640, 2015 | 236 | 2015 |
| Coarse-grained MD simulations of membrane protein-bilayer self-assembly KA Scott, PJ Bond, A Ivetac, AP Chetwynd, S Khalid, MSP Sansom Structure 16 (4), 621-630, 2008 | 230 | 2008 |
| 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 | 227 | 2012 |
| Intramolecular DNA coiling mediated by metallo-supramolecular cylinders: differential binding of P and M helical enantiomers I Meistermann, V Moreno, MJ Prieto, E Moldrheim, E Sletten, S Khalid, ... Proceedings of the National Academy of Sciences 99 (8), 5069-5074, 2002 | 227 | 2002 |
| Outer membrane protein G: Engineering a quiet pore for biosensing M Chen, S Khalid, MSP Sansom, H Bayley Proceedings of the National Academy of Sciences 105 (17), 6272-6277, 2008 | 212 | 2008 |
| Protein assemblies ejected directly from native membranes yield complexes for mass spectrometry DS Chorev, LA Baker, D Wu, V Beilsten-Edmands, SL Rouse, ... Science 362 (6416), 829-834, 2018 | 188 | 2018 |
| 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 |
| CHARMM‐GUI Martini Maker for modeling and simulation of complex bacterial membranes with lipopolysaccharides PC Hsu, BMH Bruininks, D Jefferies, P Cesar Telles de Souza, J Lee, ... Journal of computational chemistry 38 (27), 2354-2363, 2017 | 172 | 2017 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 159 | 2021 |
| Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019 | 152 | 2019 |
| An accurate in vitro model of the E. coli envelope LA Clifton, SA Holt, AV Hughes, EL Daulton, W Arunmanee, F Heinrich, ... Angewandte Chemie International Edition 54 (41), 11952-11955, 2015 | 137 | 2015 |
| Combining native and ‘omics’ mass spectrometry to identify endogenous ligands bound to membrane proteins J Gault, I Liko, M Landreh, D Shutin, JR Bolla, D Jefferies, M Agasid, ... Nature methods 17 (5), 505-508, 2020 | 135 | 2020 |
| 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 | 122 | 2012 |
| Membrane recognition and dynamics of the RNA degradosome H Strahl, C Turlan, S Khalid, PJ Bond, JM Kebalo, P Peyron, L Poljak, ... PLoS genetics 11 (2), e1004961, 2015 | 102 | 2015 |
| 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 | 99 | 2016 |
| Self-assembly of a simple membrane protein: coarse-grained molecular dynamics simulations of the influenza M2 channel T Carpenter, PJ Bond, S Khalid, MSP Sansom Biophysical Journal 95 (8), 3790-3801, 2008 | 91 | 2008 |
| PyCGTOOL: automated generation of coarse-grained molecular dynamics models from atomistic trajectories JA Graham, JW Essex, S Khalid Journal of chemical information and modeling 57 (4), 650-656, 2017 | 89 | 2017 |
| A positively charged channel within the Smc1/Smc3 hinge required for sister chromatid cohesion A Kurze, KA Michie, SE Dixon, A Mishra, T Itoh, S Khalid, L Strmecki, ... The EMBO journal 30 (2), 364-378, 2011 | 89 | 2011 |
