1992 …2018
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Fingerprint Fingerprint is based on mining the text of the expert's scholarly documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

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field theory (physics) Physics & Astronomy
Molecular orbitals Chemical Compounds
Conformations Chemical Compounds
deoxyribonucleic acid Physics & Astronomy
DNA Chemical Compounds
Molecular mechanics Chemical Compounds
Biomolecules Chemical Compounds
Discrete Fourier transforms Chemical Compounds

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Research Output 1992 2018

Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments

Poltev, V., Anisimov, V., Dominguez, V., Gonzalez, E., Deriabina, A., Garcia, D., Rivas, F. & Polteva, N. A., Feb 1 2018, In : Journal of Molecular Modeling. 24, 2, 46.

Research output: Contribution to journalArticle

Molecular mechanics
Quantum theory
Conformations
quantum mechanics
DNA

Analysis of Conformational Features of Watson-Crick Duplex Fragments by Molecular Mechanics and Quantum Mechanics Methods

Poltev, V. I., Anisimov, V. M., Sanchez, C., Deriabina, A., Gonzalez, E., Garcia, D., Rivas, F. & Polteva, N. A., Mar 1 2016, In : Biofizika. 61, 2, p. 259-269 11 p.

Research output: Contribution to journalArticle

Mechanics
Ions
Sugar Phosphates
Pyrimidines
Purines

Analysis of the conformational features of Watson–Crick duplex fragments by molecular mechanics and quantum mechanics methods

Poltev, V. I., Anisimov, V., Sanchez, C., Deriabina, A., Gonzalez, E., Garcia, D., Rivas, F. & Polteva, N. A., Mar 1 2016, In : Biophysics (Russian Federation). 61, 2, p. 217-226 10 p.

Research output: Contribution to journalArticle

Mechanics
Ions
Sugar Phosphates
Pyrimidines
Purines

CDD: Computational discovery desktop

Anisimov, V., Hallock, M. J. & Pogorelov, T. V., Jul 26 2015, Proceedings of the XSEDE 2015 Conference: Scientific Advancements Enabled by Enhanced Cyberinfrastructure. Association for Computing Machinery, a43. (ACM International Conference Proceeding Series; vol. 2015-July).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Scheduling
Amber
Data transfer
Project management
Metadata

Optimization of the coupled cluster implementation in nwchem on petascale parallel architectures

Anisimov, V. M., Bauer, G. H., Chadalavada, K., Olson, R. M., Glenski, J. W., Kramer, W. T. C., Aprà, E. & Kowalski, K., Oct 14 2014, In : Journal of Chemical Theory and Computation. 10, 10, p. 4307-4316 10 p.

Research output: Contribution to journalArticle

Parallel architectures
optimization
Supercomputers
Single-Stranded DNA
Cytosine