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Items: 7

1.

Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes.

MacDermaid CM, Kashyap HK, DeVane RH, Shinoda W, Klauda JB, Klein ML, Fiorin G.

J Chem Phys. 2015 Dec 28;143(24):243144. doi: 10.1063/1.4937153.

PMID:
26723629
2.

Dehydration of multilamellar fatty acid membranes: towards a computational model of the stratum corneum.

MacDermaid CM, DeVane RH, Klein ML, Fiorin G.

J Chem Phys. 2014 Dec 14;141(22):22D526. doi: 10.1063/1.4902363.

PMID:
25494797
3.

Rationalization of reduced penetration of drugs through ceramide gel phase membrane.

Paloncýová M, DeVane RH, Murch BP, Berka K, Otyepka M.

Langmuir. 2014 Nov 25;30(46):13942-8. doi: 10.1021/la503289v. Epub 2014 Nov 11.

PMID:
25354090
4.

Benchmarking of Force Fields for Molecule-Membrane Interactions.

Paloncýová M, Fabre G, DeVane RH, Trouillas P, Berka K, Otyepka M.

J Chem Theory Comput. 2014 Sep 9;10(9):4143-51. doi: 10.1021/ct500419b. Epub 2014 Jul 8.

PMID:
26588554
5.

Self-assembly of Janus dendrimers into uniform dendrimersomes and other complex architectures.

Percec V, Wilson DA, Leowanawat P, Wilson CJ, Hughes AD, Kaucher MS, Hammer DA, Levine DH, Kim AJ, Bates FS, Davis KP, Lodge TP, Klein ML, DeVane RH, Aqad E, Rosen BM, Argintaru AO, Sienkowska MJ, Rissanen K, Nummelin S, Ropponen J.

Science. 2010 May 21;328(5981):1009-14. doi: 10.1126/science.1185547.

6.

Computational study of drug binding to the membrane-bound tetrameric M2 peptide bundle from influenza A virus.

Khurana E, Devane RH, Dal Peraro M, Klein ML.

Biochim Biophys Acta. 2011 Feb;1808(2):530-7. doi: 10.1016/j.bbamem.2010.03.025. Epub 2010 Apr 10.

7.

Probing peptide nanotube self-assembly at a liquid-liquid interface with coarse-grained molecular dynamics.

Khurana E, DeVane RH, Kohlmeyer A, Klein ML.

Nano Lett. 2008 Nov;8(11):3626-30. doi: 10.1021/nl801564m. Epub 2008 Oct 15.

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