Similar articles for PMID: 27057643

Year	Number of Results
1952	1
1979	1
1988	1
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1999	1
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2013	12
2014	16
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2016	6
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2018	20
2019	16
2020	16
2021	14
2022	14
2023	4
2024	0

1

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

Cole DJ, Vilseck JZ, Tirado-Rives J, Payne MC, Jorgensen WL. Cole DJ, et al. J Chem Theory Comput. 2016 May 10;12(5):2312-23. doi: 10.1021/acs.jctc.6b00027. Epub 2016 Apr 21. J Chem Theory Comput. 2016. PMID: 27057643 Free PMC article.

2

A new force field (ECEPP-05) for peptides, proteins, and organic molecules.

Arnautova YA, Jagielska A, Scheraga HA. Arnautova YA, et al. J Phys Chem B. 2006 Mar 16;110(10):5025-44. doi: 10.1021/jp054994x. J Phys Chem B. 2006. PMID: 16526746

3

Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.

Bleiziffer P, Schaller K, Riniker S. Bleiziffer P, et al. J Chem Inf Model. 2018 Mar 26;58(3):579-590. doi: 10.1021/acs.jcim.7b00663. Epub 2018 Mar 7. J Chem Inf Model. 2018. PMID: 29461814

4

Optimized Lennard-Jones Parameters for Druglike Small Molecules.

Boulanger E, Huang L, Rupakheti C, MacKerell AD Jr, Roux B. Boulanger E, et al. J Chem Theory Comput. 2018 Jun 12;14(6):3121-3131. doi: 10.1021/acs.jctc.8b00172. Epub 2018 May 7. J Chem Theory Comput. 2018. PMID: 29694035 Free PMC article.

5

Explicit polarization: a quantum mechanical framework for developing next generation force fields.

Gao J, Truhlar DG, Wang Y, Mazack MJ, Löffler P, Provorse MR, Rehak P. Gao J, et al. Acc Chem Res. 2014 Sep 16;47(9):2837-45. doi: 10.1021/ar5002186. Epub 2014 Aug 6. Acc Chem Res. 2014. PMID: 25098651 Free PMC article.

6

Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

Monari A, Rivail JL, Assfeld X. Monari A, et al. Acc Chem Res. 2013 Feb 19;46(2):596-603. doi: 10.1021/ar300278j. Epub 2012 Dec 18. Acc Chem Res. 2013. PMID: 23249409

7

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics.

Horton JT, Allen AEA, Dodda LS, Cole DJ. Horton JT, et al. J Chem Inf Model. 2019 Apr 22;59(4):1366-1381. doi: 10.1021/acs.jcim.8b00767. Epub 2019 Feb 22. J Chem Inf Model. 2019. PMID: 30742438

8

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

Mobley DL, Dumont E, Chodera JD, Dill KA. Mobley DL, et al. J Phys Chem B. 2007 Mar 8;111(9):2242-54. doi: 10.1021/jp0667442. Epub 2007 Feb 10. J Phys Chem B. 2007. PMID: 17291029

9

Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.

Soteras Gutiérrez I, Lin FY, Vanommeslaeghe K, Lemkul JA, Armacost KA, Brooks CL 3rd, MacKerell AD Jr. Soteras Gutiérrez I, et al. Bioorg Med Chem. 2016 Oct 15;24(20):4812-4825. doi: 10.1016/j.bmc.2016.06.034. Epub 2016 Jun 18. Bioorg Med Chem. 2016. PMID: 27353885 Free PMC article.

10

Some practical approaches to treating electrostatic polarization of proteins.

Ji C, Mei Y. Ji C, et al. Acc Chem Res. 2014 Sep 16;47(9):2795-803. doi: 10.1021/ar500094n. Epub 2014 Jun 2. Acc Chem Res. 2014. PMID: 24883956

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