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Micellization Studied by GPU-Accelerated Coarse-Grained Molecular Dynamics.
Levine BG, LeBard DN, DeVane R, Shinoda W, Kohlmeyer A, Klein ML. Levine BG, et al. Among authors: devane r. J Chem Theory Comput. 2011 Dec 13;7(12):4135-45. doi: 10.1021/ct2005193. Epub 2011 Nov 22. J Chem Theory Comput. 2011. PMID: 26598358
In this paper, we report our work to bridge the gap between laboratory and computational time scales by implementing the coarse-grained (CG) force field previously reported by Shinoda et al. [Shinoda, W.; DeVane, R.; Klein, M. L. Mol. Simul. 2007, 33, 27-36] into th …
In this paper, we report our work to bridge the gap between laboratory and computational time scales by implementing the coarse-grained (CG) …
SPICA Force Field for Proteins and Peptides.
Kawamoto S, Liu H, Miyazaki Y, Seo S, Dixit M, DeVane R, MacDermaid C, Fiorin G, Klein ML, Shinoda W. Kawamoto S, et al. Among authors: devane r. J Chem Theory Comput. 2022 May 10;18(5):3204-3217. doi: 10.1021/acs.jctc.1c01207. Epub 2022 Apr 12. J Chem Theory Comput. 2022. PMID: 35413197
Coarse-grained potential models for phenyl-based molecules: II. Application to fullerenes.
Chiu CC, DeVane R, Klein ML, Shinoda W, Moore PB, Nielsen SO. Chiu CC, et al. Among authors: devane r. J Phys Chem B. 2010 May 20;114(19):6394-400. doi: 10.1021/jp9117375. J Phys Chem B. 2010. PMID: 20426450 Free article.
Herein, we derive CG force field parameters for C(60) and SWNTs by using the optimized benzene parameters from part I [DeVane, R.; Chiu, C.-c.; Nielsen, S. O.; Shinoda, W.; Moore, P. B.; Klein, M. ...
Herein, we derive CG force field parameters for C(60) and SWNTs by using the optimized benzene parameters from part I [DeVane, R …
28 results