| A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations TS Carpenter, DA Kirshner, EY Lau, SE Wong, JP Nilmeier, FC Lightstone Biophysical journal 107 (3), 630-641, 2014 | 307 | 2014 |
| Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data BJ Bennion, NA Be, MW McNerney, V Lao, EM Carlson, CA Valdez, ... The journal of physical chemistry B 121 (20), 5228-5237, 2017 | 272 | 2017 |
| Computational lipidomics of the neuronal plasma membrane HI Ingólfsson, TS Carpenter, H Bhatia, PT Bremer, SJ Marrink, ... Biophysical journal 113 (10), 2271-2280, 2017 | 264 | 2017 |
| 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 | 93 | 2008 |
| Capturing phase behavior of ternary lipid mixtures with a refined martini coarse-grained force field TS Carpenter, CA López, C Neale, C Montour, HI Ingólfsson, F Di Natale, ... Journal of chemical theory and computation 14 (11), 6050-6062, 2018 | 86 | 2018 |
| OmpA: gating and dynamics via molecular dynamics simulations S Khalid, PJ Bond, T Carpenter, MSP Sansom Biochimica et Biophysica Acta (BBA)-Biomembranes 1778 (9), 1871-1880, 2008 | 85 | 2008 |
| A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer F Di Natale, H Bhatia, TS Carpenter, C Neale, S Kokkila-Schumacher, ... Proceedings of the International Conference for High Performance Computing …, 2019 | 79 | 2019 |
| The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile TS Carpenter, J Parkin, S Khalid The journal of physical chemistry letters 7 (17), 3446-3451, 2016 | 78 | 2016 |
| Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins HI Ingólfsson, C Neale, TS Carpenter, R Shrestha, CA López, TH Tran, ... Proceedings of the National Academy of Sciences 119 (1), e2113297119, 2022 | 75 | 2022 |
| GABAA receptor target of tetramethylenedisulfotetramine C Zhao, SH Hwang, BA Buchholz, TS Carpenter, FC Lightstone, J Yang, ... Proceedings of the National Academy of Sciences 111 (23), 8607-8612, 2014 | 61 | 2014 |
| Capturing biologically complex tissue-specific membranes at different levels of compositional complexity HI Ingólfsson, H Bhatia, T Zeppelin, WFD Bennett, KA Carpenter, PC Hsu, ... The Journal of Physical Chemistry B 124 (36), 7819-7829, 2020 | 49 | 2020 |
| MemSurfer: A tool for robust computation and characterization of curved membranes H Bhatia, HI Ingólfsson, TS Carpenter, FC Lightstone, PT Bremer Journal of chemical theory and computation 15 (11), 6411-6421, 2019 | 49 | 2019 |
| Coarse-grained molecular dynamics simulations of membrane proteins S Rouse, T Carpenter, MSP Sansom | 46* | 2010 |
| Peptide nanopores and lipid bilayers: interactions by coarse-grained molecular-dynamics simulations JW Klingelhoefer, T Carpenter, MSP Sansom Biophysical journal 96 (9), 3519-3528, 2009 | 38 | 2009 |
| Martini 3 coarse-grained force field for cholesterol L Borges-Araújo, AC Borges-Araújo, TN Ozturk, DP Ramirez-Echemendia, ... Journal of Chemical Theory and Computation 19 (20), 7387-7404, 2023 | 36 | 2023 |
| Generalizable coordination of large multiscale workflows: challenges and learnings at scale H Bhatia, F Di Natale, JY Moon, X Zhang, JR Chavez, F Aydin, C Stanley, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 34 | 2021 |
| Simulations of asymmetric membranes illustrate cooperative leaflet coupling and lipid adaptability M Blumer, S Harris, M Li, L Martinez, M Untereiner, PN Saeta, ... Frontiers in Cell and Developmental Biology 8, 575, 2020 | 34 | 2020 |
| A multidomain outer membrane protein from Pasteurella multocida: modelling and simulation studies of PmOmpA T Carpenter, S Khalid, MSP Sansom Biochimica et Biophysica Acta (BBA)-Biomembranes 1768 (11), 2831-2840, 2007 | 33 | 2007 |
| Encapsulin carrier proteins for enhanced expression of antimicrobial peptides TH Lee, TS Carpenter, P D'haeseleer, DF Savage, MC Yung Biotechnology and Bioengineering 117 (3), 603-613, 2020 | 32 | 2020 |
| ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field X Zhang, S Sundram, T Oppelstrup, SIL Kokkila-Schumacher, ... The Journal of Chemical Physics 153 (4), 2020 | 31 | 2020 |
Felice C. LightstoneSenior Scientist, Lawrence Livermore National LaboratoryVerified email at llnl.gov
