Jacobs D - Search Results

1

ICSM: An order N method for calculating electrostatic interactions added to TINKER.

Baker K, Baumketner A, Lin Y, Deng S, Jacobs D, Cai W. Baker K, et al. Among authors: jacobs d. Comput Phys Commun. 2013 Jan 1;184(1):19-26. doi: 10.1016/j.cpc.2012.08.003. Epub 2012 Aug 14. Comput Phys Commun. 2013. PMID: 23087451 Free PMC article.

2

Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules.

Qin P, Xu Z, Cai W, Jacobs D. Qin P, et al. Among authors: jacobs d. Commun Comput Phys. 2009 Nov;6(5):955-977. doi: 10.4208/cicp.2009.v6.p955. Commun Comput Phys. 2009. PMID: 20556225 Free PMC article.

3

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions.

Lin Y, Baumketner A, Deng S, Xu Z, Jacobs D, Cai W. Lin Y, et al. Among authors: jacobs d. J Chem Phys. 2009 Oct 21;131(15):154103. doi: 10.1063/1.3245232. J Chem Phys. 2009. PMID: 20568843 Free PMC article.

4

A comparable study of image approximations to the reaction field.

Deng S, Cai W, Jacobs D. Deng S, et al. Among authors: jacobs d. Comput Phys Commun. 2007 Nov 1;177(9):689-699. doi: 10.1016/j.cpc.2007.06.004. Comput Phys Commun. 2007. PMID: 21057598 Free PMC article.

5

Ionic solvation studied by image-charge reaction field method.

Lin Y, Baumketner A, Song W, Deng S, Jacobs D, Cai W. Lin Y, et al. Among authors: jacobs d. J Chem Phys. 2011 Jan 28;134(4):044105. doi: 10.1063/1.3530094. J Chem Phys. 2011. PMID: 21280685 Free PMC article.

6

Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model.

Song W, Lin Y, Baumketner A, Deng S, Cai W, Jacobs DJ. Song W, et al. Commun Comput Phys. 2013;13(2013):129-149. doi: 10.4208/cicp.290711.180711s. Commun Comput Phys. 2013. PMID: 23833681 Free PMC article.

7

Generalized image charge solvation model for electrostatic interactions in molecular dynamics simulations of aqueous solutions.

Deng S, Xue C, Baumketner A, Jacobs D, Cai W. Deng S, et al. Among authors: jacobs d. J Comput Phys. 2013 Jul 1;245:84-106. doi: 10.1016/j.jcp.2013.03.027. J Comput Phys. 2013. PMID: 23913979 Free PMC article.

8

Calculating ensemble averaged descriptions of protein rigidity without sampling.

González LC, Wang H, Livesay DR, Jacobs DJ. González LC, et al. PLoS One. 2012;7(2):e29176. doi: 10.1371/journal.pone.0029176. Epub 2012 Feb 22. PLoS One. 2012. PMID: 22383947 Free PMC article.

9

Preferential binding effects on protein structure and dynamics revealed by coarse-grained Monte Carlo simulation.

Pandey RB, Jacobs DJ, Farmer BL. Pandey RB, et al. Among authors: jacobs dj. J Chem Phys. 2017 May 21;146(19):195101. doi: 10.1063/1.4983222. J Chem Phys. 2017. PMID: 28527439 Free PMC article.

10

Ensemble-based methods for describing protein dynamics.

Jacobs DJ. Jacobs DJ. Curr Opin Pharmacol. 2010 Dec;10(6):760-9. doi: 10.1016/j.coph.2010.09.014. Epub 2010 Oct 19. Curr Opin Pharmacol. 2010. PMID: 20965786 Free PMC article. Review.

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