Rackers JA - Search Results

1

Classical Pauli repulsion: An anisotropic, atomic multipole model.

Rackers JA, Ponder JW. Rackers JA, et al. J Chem Phys. 2019 Feb 28;150(8):084104. doi: 10.1063/1.5081060. J Chem Phys. 2019. PMID: 30823770 Free PMC article.

2

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.

3

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.

4

An optimized charge penetration model for use with the AMOEBA force field.

Rackers JA, Wang Q, Liu C, Piquemal JP, Ren P, Ponder JW. Rackers JA, et al. Phys Chem Chem Phys. 2016 Dec 21;19(1):276-291. doi: 10.1039/c6cp06017j. Phys Chem Chem Phys. 2016. PMID: 27901142 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

A physically grounded damped dispersion model with particle mesh Ewald summation.

Rackers JA, Liu C, Ren P, Ponder JW. Rackers JA, et al. J Chem Phys. 2018 Aug 28;149(8):084115. doi: 10.1063/1.5030434. J Chem Phys. 2018. PMID: 30193468 Free PMC article.

7

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.

8

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.

9

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

10

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.

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