Rackers JA - Search Results

1

Water in an External Electric Field: Comparing Charge Distribution Methods Using ReaxFF Simulations.

Koski JP, Moore SG, Clay RC, O'Hearn KA, Aktulga HM, Wilson MA, Rackers JA, Lane JMD, Modine NA. Koski JP, et al. Among authors: rackers ja. J Chem Theory Comput. 2022 Jan 11;18(1):580-594. doi: 10.1021/acs.jctc.1c00975. Epub 2021 Dec 16. J Chem Theory Comput. 2022. PMID: 34914383

2

Polarizable Water Potential Derived from a Model Electron Density.

Rackers JA, Silva RR, Wang Z, Ponder JW. Rackers JA, et al. J Chem Theory Comput. 2021 Nov 9;17(11):7056-7084. doi: 10.1021/acs.jctc.1c00628. Epub 2021 Oct 26. J Chem Theory Comput. 2021. PMID: 34699197 Free PMC article.

3

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field.

Wang Q, Rackers JA, He C, Qi R, Narth C, Lagardere L, Gresh N, Ponder JW, Piquemal JP, Ren P. Wang Q, et al. Among authors: rackers ja. J Chem Theory Comput. 2015 Jun 9;11(6):2609-2618. doi: 10.1021/acs.jctc.5b00267. Epub 2015 Apr 28. J Chem Theory Comput. 2015. PMID: 26413036 Free PMC article.

4

Thermodynamics of ion binding and occupancy in potassium channels.

Jing Z, Rackers JA, Pratt LR, Liu C, Rempe SB, Ren P. Jing Z, et al. Among authors: rackers ja. Chem Sci. 2021 Jun 2;12(25):8920-8930. doi: 10.1039/d1sc01887f. eCollection 2021 Jul 1. Chem Sci. 2021. PMID: 34257893 Free PMC article.

5

Tinker 8: Software Tools for Molecular Design.

Rackers JA, Wang Z, Lu C, Laury ML, Lagardère L, Schnieders MJ, Piquemal JP, Ren P, Ponder JW. Rackers JA, et al. J Chem Theory Comput. 2018 Oct 9;14(10):5273-5289. doi: 10.1021/acs.jctc.8b00529. Epub 2018 Sep 19. J Chem Theory Comput. 2018. PMID: 30176213 Free PMC article.

6

Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.

Chung MKJ, Wang Z, Rackers JA, Ponder JW. Chung MKJ, et al. Among authors: rackers ja. J Phys Chem B. 2022 Oct 6;126(39):7579-7594. doi: 10.1021/acs.jpcb.2c04237. Epub 2022 Sep 27. J Phys Chem B. 2022. PMID: 36166814 Free PMC article.

7

Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets.

Pathak S, López IE, Lee AJ, Bricker WP, Fernández RL, Lehtola S, Rackers JA. Pathak S, et al. Among authors: rackers ja. J Chem Phys. 2023 Jan 7;158(1):014104. doi: 10.1063/5.0130668. J Chem Phys. 2023. PMID: 36610956

8

Building an ab initio solvated DNA model using Euclidean neural networks.

Lee AJ, Rackers JA, Pathak S, Bricker WP. Lee AJ, et al. Among authors: rackers ja. PLoS One. 2024 Feb 15;19(2):e0297502. doi: 10.1371/journal.pone.0297502. eCollection 2024. PLoS One. 2024. PMID: 38358990 Free PMC article.

9

Predicting accurate ab initio DNA electron densities with equivariant neural networks.

Lee AJ, Rackers JA, Bricker WP. Lee AJ, et al. Among authors: rackers ja. Biophys J. 2022 Oct 18;121(20):3883-3895. doi: 10.1016/j.bpj.2022.08.045. Epub 2022 Sep 3. Biophys J. 2022. PMID: 36057785 Free PMC article.

10

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.

Narth C, Lagardère L, Polack É, Gresh N, Wang Q, Bell DR, Rackers JA, Ponder JW, Ren PY, Piquemal JP. Narth C, et al. Among authors: rackers ja. J Comput Chem. 2016 Feb 15;37(5):494-506. doi: 10.1002/jcc.24257. J Comput Chem. 2016. PMID: 26814845 Free PMC article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

14 results

Search Page

Filters