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Items: 1 to 20 of 90

1.

Polarization effects in molecular mechanical force fields.

Cieplak P, Dupradeau FY, Duan Y, Wang J.

J Phys Condens Matter. 2009 Aug 19;21(33):333102. doi: 10.1088/0953-8984/21/33/333102. Epub 2009 Jul 24.

2.

Key role of the polarization anisotropy of water in modeling classical polarizable force fields.

Piquemal JP, Chelli R, Procacci P, Gresh N.

J Phys Chem A. 2007 Aug 23;111(33):8170-6. Epub 2007 Aug 1.

PMID:
17665882
3.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Fox SJ, Pittock C, Tautermann CS, Fox T, Christ C, Malcolm NO, Essex JW, Skylaris CK.

J Phys Chem B. 2013 Aug 15;117(32):9478-85. doi: 10.1021/jp404518r. Epub 2013 Aug 5.

PMID:
23841453
4.

Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments.

Dommert F, Wendler K, Berger R, Delle Site L, Holm C.

Chemphyschem. 2012 May 14;13(7):1625-37. doi: 10.1002/cphc.201100997. Epub 2012 Feb 17.

PMID:
22344944
5.

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.

Acc Chem Res. 2013 Feb 19;46(2):596-603. doi: 10.1021/ar300278j. Epub 2012 Dec 18.

PMID:
23249409
6.

Molecular dynamics and quantum mechanics of RNA: conformational and chemical change we can believe in.

Ditzler MA, Otyepka M, Sponer J, Walter NG.

Acc Chem Res. 2010 Jan 19;43(1):40-7. doi: 10.1021/ar900093g.

7.

Force field development for actinyl ions via quantum mechanical calculations: an approach to account for many body solvation effects.

Rai N, Tiwari SP, Maginn EJ.

J Phys Chem B. 2012 Sep 6;116(35):10885-97. doi: 10.1021/jp3028275. Epub 2012 Aug 24.

PMID:
22857380
8.

Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy.

Swope WC, Horn HW, Rice JE.

J Phys Chem B. 2010 Jul 8;114(26):8621-30. doi: 10.1021/jp911699p.

PMID:
20540503
9.
10.

A polarizable ellipsoidal force field for halogen bonds.

Du L, Gao J, Bi F, Wang L, Liu C.

J Comput Chem. 2013 Sep 5;34(23):2032-40. doi: 10.1002/jcc.23362. Epub 2013 Jun 26.

PMID:
23804187
11.
12.

Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent.

Nakano H, Yamamoto T.

J Chem Phys. 2012 Apr 7;136(13):134107. doi: 10.1063/1.3699234.

PMID:
22482540
13.

Implicit inclusion of atomic polarization in modeling of partitioning between water and lipid bilayers.

Jämbeck JP, Lyubartsev AP.

Phys Chem Chem Phys. 2013 Apr 7;15(13):4677-86. doi: 10.1039/c3cp44472d.

PMID:
23439978
14.
15.

Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model.

Jiang N, Ma J.

J Phys Chem A. 2008 Oct 9;112(40):9854-67. doi: 10.1021/jp8029693. Epub 2008 Sep 13.

PMID:
18788721
16.

Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems.

Chelli R, Barducci A, Bellucci L, Schettino V, Procacci P.

J Chem Phys. 2005 Nov 15;123(19):194109.

PMID:
16321078
17.

Polarizable force fields.

Antila HS, Salonen E.

Methods Mol Biol. 2013;924:215-41. doi: 10.1007/978-1-62703-017-5_9. Review.

PMID:
23034751
18.
19.

Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemes.

Wang J, Cieplak P, Cai Q, Hsieh MJ, Wang J, Duan Y, Luo R.

J Phys Chem B. 2012 Jul 19;116(28):7999-8008. doi: 10.1021/jp212117d. Epub 2012 Jul 5.

20.

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications.

Lemkul JA, Huang J, Roux B, MacKerell AD Jr.

Chem Rev. 2016 May 11;116(9):4983-5013. doi: 10.1021/acs.chemrev.5b00505. Epub 2016 Jan 27.

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