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A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
2007 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 111, no 34, p. 10320-10328Article in journal (Refereed) Published
Abstract [en]

Solvent-solute interaction energies for three well-known drug molecules in water solution are computed at the Hartree-Fock and B3LYP density functional theory levels using a linear scaling technique, which allows one to explicitly include in the model water molecules up to 14 A away from the solute molecule. The dependence of calculated interaction energies on the amount of included solvent has been examined. It is found that it is necessary to account for water molecules within an 8 A radius around the drug molecule to reach the saturated solvent interaction level. Effects of electron correlation and basis set on solvent-solute interaction energies are discussed.

Place, publisher, year, edition, pages
2007. Vol. 111, no 34, p. 10320-10328
Keyword [en]
Density functional theory; Electron correlations; Solutions; Solvents; Water
National Category
Chemical Engineering
Identifiers
URN: urn:nbn:se:kth:diva-7741DOI: 10.1021/jp072621lISI: 000248929900035Scopus ID: 2-s2.0-34548558980OAI: oai:DiVA.org:kth-7741DiVA, id: diva2:12858
Note

QC 20100630

Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2017-06-14Bibliographically approved
In thesis
1. Quantum Chemistry for Large Systems
Open this publication in new window or tab >>Quantum Chemistry for Large Systems
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. Density matrix purification, which is a method used to construct the density matrix for a given Fock matrix, is also discussed.

The methods described are not only applicable in the Hartree-Fock case, but also in Kohn-Sham Density Functional Theory calculations, where the Coulomb and exchange matrices are parts of the Kohn-Sham matrix. Screening techniques for reducing the computational complexity of both Coulomb and exchange computations are discussed, including the fast multipole method, used for efficient computation of the Coulomb matrix.

The thesis also discusses how sparsity in the matrices occurring in Hartree-Fock and Kohn-Sham Density Functional Theory calculations can be used to achieve more efficient storage of matrices as well as more efficient operations on them.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. p. xi, 56
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2007:13
Keyword
quantum chemistry, fast multipole method, density matrix purification, sparse matrices
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4561 (URN)978-91-7178-797-2 (ISBN)
Public defence
2007-12-12, FA32, Albanova, Roslagstullsbacken 21, 106 91 Stockholm, 13:00
Opponent
Supervisors
Note
QC 20100817Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2010-08-17Bibliographically approved
2. Microscopic Interpretations of Drug Solubility
Open this publication in new window or tab >>Microscopic Interpretations of Drug Solubility
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2007. p. x, 48
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2007:7
Keyword
pharmaceutical chemistry, physical chemistry, molecular physics, computer science
National Category
Chemical Engineering
Identifiers
urn:nbn:se:kth:diva-4393 (URN)978-91-7178-691-3 (ISBN)
Public defence
2007-05-29, FA 32, AlbaNova, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20100630Available from: 2007-05-25 Created: 2007-05-25 Last updated: 2010-06-30Bibliographically approved

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Luo, Yi

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