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Items: 1 to 20 of 111

1.
3.

Importance of van der Waals Interactions in QM/MM Simulations.

Riccardi D, Li G, Cui Q.

J Phys Chem B. 2004 May 20;108(20):6467-78. doi: 10.1021/jp037992q.

PMID:
18950136
4.
5.

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

Gaus M, Cui Q, Elstner M.

J Chem Theory Comput. 2012 Apr 10;7(4):931-948.

6.

A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method.

König PH, Hoffmann M, Frauenheim T, Cui Q.

J Phys Chem B. 2005 May 12;109(18):9082-95.

PMID:
16852081
7.

An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.

Hou G, Zhu X, Cui Q.

J Chem Theory Comput. 2010 Aug 10;6(8):2303-2314.

8.

Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel.

Liang R, Swanson JM, Voth GA.

J Chem Theory Comput. 2014 Jan 14;10(1):451-462.

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10.
11.

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: application to polycyclic aromatic hydrocarbon clusters.

Rapacioli M, Spiegelman F, Talbi D, Mineva T, Goursot A, Heine T, Seifert G.

J Chem Phys. 2009 Jun 28;130(24):244304. doi: 10.1063/1.3152882.

PMID:
19566150
12.
13.

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.

Maupin CM, Aradi B, Voth GA.

J Phys Chem B. 2010 May 27;114(20):6922-31. doi: 10.1021/jp1010555.

PMID:
20426461
14.

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.

Capoferri L, Mor M, Sirirak J, Chudyk E, Mulholland AJ, Lodola A.

J Mol Model. 2011 Sep;17(9):2375-83. doi: 10.1007/s00894-011-0981-z. Epub 2011 Mar 2.

PMID:
21365225
16.

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.

Fihey A, Hettich C, Touzeau J, Maurel F, Perrier A, Köhler C, Aradi B, Frauenheim T.

J Comput Chem. 2015 Oct 15;36(27):2075-87. doi: 10.1002/jcc.24046. Epub 2015 Aug 17.

PMID:
26280464
17.

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

Cisneros GA, Tholander SN, Parisel O, Darden TA, Elking D, Perera L, Piquemal JP.

Int J Quantum Chem. 2008;108(11):1905-1912.

18.

Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package.

de M Seabra G, Walker RC, Elstner M, Case DA, Roitberg AE.

J Phys Chem A. 2007 Jul 5;111(26):5655-64. Epub 2007 May 24.

20.

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential.

Wang B, Truhlar DG.

J Chem Theory Comput. 2012 Jun 12;8(6):1989-98. doi: 10.1021/ct2009285. Epub 2012 May 7.

PMID:
26593833

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