Wu X - Search Results

1

Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr. Case DA, et al. Among authors: wu y, wu x. J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8. J Chem Inf Model. 2023. PMID: 37805934 Free PMC article.

2

Targeted conformational search with map-restrained self-guided Langevin dynamics: application to flexible fitting into electron microscopic density maps.

Wu X, Subramaniam S, Case DA, Wu KW, Brooks BR. Wu X, et al. Among authors: wu kw. J Struct Biol. 2013 Sep;183(3):429-440. doi: 10.1016/j.jsb.2013.07.006. Epub 2013 Jul 20. J Struct Biol. 2013. PMID: 23876978 Free PMC article.

3

Protonation state of the selectivity filter of bacterial voltage-gated sodium channels is modulated by ions.

Damjanovic A, Chen AY, Rosenberg RL, Roe DR, Wu X, Brooks BR. Damjanovic A, et al. Among authors: wu x. Proteins. 2020 Mar;88(3):527-539. doi: 10.1002/prot.25831. Epub 2019 Nov 12. Proteins. 2020. PMID: 31589792

4

Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent.

Man VH, Wu X, He X, Xie XQ, Brooks BR, Wang J. Man VH, et al. Among authors: wu x. J Chem Theory Comput. 2021 Feb 9;17(2):1086-1097. doi: 10.1021/acs.jctc.0c01267. Epub 2021 Jan 27. J Chem Theory Comput. 2021. PMID: 33503371

5

Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.

Wu X, Pickard FC 4th, Brooks BR. Wu X, et al. J Chem Phys. 2016 Oct 28;145(16):164110. doi: 10.1063/1.4966019. J Chem Phys. 2016. PMID: 27802614 Free PMC article.

6

Reformulation of the self-guided molecular simulation method.

Wu X, Brooks BR. Wu X, et al. J Chem Phys. 2020 Sep 7;153(9):094112. doi: 10.1063/5.0019086. J Chem Phys. 2020. PMID: 32891108 Free PMC article.

7

Toward canonical ensemble distribution from self-guided Langevin dynamics simulation.

Wu X, Brooks BR. Wu X, et al. J Chem Phys. 2011 Apr 7;134(13):134108. doi: 10.1063/1.3574397. J Chem Phys. 2011. PMID: 21476744 Free PMC article.

8

The homogeneity condition: A simple way to derive isotropic periodic sum potentials for efficient calculation of long-range interactions in molecular simulation.

Wu X, Brooks BR. Wu X, et al. J Chem Phys. 2019 Jun 7;150(21):214109. doi: 10.1063/1.5097560. J Chem Phys. 2019. PMID: 31176325 Free PMC article.

9

Force-momentum-based self-guided Langevin dynamics: a rapid sampling method that approaches the canonical ensemble.

Wu X, Brooks BR. Wu X, et al. J Chem Phys. 2011 Nov 28;135(20):204101. doi: 10.1063/1.3662489. J Chem Phys. 2011. PMID: 22128922 Free PMC article.

10

Maintain rigid structures in Verlet based cartesian molecular dynamics simulations.

Tao P, Wu X, Brooks BR. Tao P, et al. Among authors: wu x. J Chem Phys. 2012 Oct 7;137(13):134110. doi: 10.1063/1.4756796. J Chem Phys. 2012. PMID: 23039588 Free PMC article.

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