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Timothy S. Carpenter
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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
2752014
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
2432017
Computational lipidomics of the neuronal plasma membrane
HI Ingólfsson, TS Carpenter, H Bhatia, PT Bremer, SJ Marrink, ...
Biophysical journal 113 (10), 2271-2280, 2017
2342017
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
912008
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
802008
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
772018
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
702016
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
672019
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
642022
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
582014
Coarse-grained molecular dynamics simulations of membrane proteins
S Rouse, T Carpenter, MSP Sansom
46*2010
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
432020
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
422019
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
372009
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
332007
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
282020
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
282020
Re-directing bacterial microcompartment systems to enhance recombinant expression of lysis protein E from bacteriophage ϕX174 in Escherichia coli
MC Yung, FA Bourguet, TS Carpenter, MA Coleman
Microbial cell factories 16, 1-17, 2017
282017
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
272021
Machine-learning-based dynamic-importance sampling for adaptive multiscale simulations
H Bhatia, TS Carpenter, HI Ingólfsson, G Dharuman, P Karande, S Liu, ...
Nature Machine Intelligence 3 (5), 401-409, 2021
272021
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