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- Edward Harder, Victor M. Anisimov, +4 authors BenoÃ®t Roux
- Journal of chemical theory and computation
- 2006

Electron pairs in the valence shell of an atom that do not participate in the bonding of a molecule ("lone pairs") give rise to a concentrated electron density away from the atom center. To accountâ€¦ (More)

- V. I. Poltev, Victor M. Anisimov, +5 authors Nina Polteva
- Biofizika
- 2016

It is generally accepted that the important characteristic features of the Watson-Crick duplex originate from the molecular structure of its subunits. However, it still remains to elucidate whatâ€¦ (More)

- Victor M. Anisimov, Vladislav L. Bugaenko
- Journal of Computational Chemistry
- 2009

We present a derivation of the semiempirical variational finite localized molecular orbital (VFL) approximation, which was introduced by Anikin et al. (J Chem Phys 2004, 121, 1266). On the basis ofâ€¦ (More)

- Victor M. Anisimov, Vladislav L. Bugaenko, Vladimir V Bobrikov
- Journal of chemical theory and computation
- 2006

The numerical accuracy of linear scaling semiempirical methods LocalSCF and MOZYME is analyzed in comparison to conventional matrix diagonalization with respect to a variety of molecular propertiesâ€¦ (More)

- Nikolay A. Anikin, Victor M. Anisimov, Vladislav L. Bugaenko, Vladimir V Bobrikov, Andriy Andreyev
- The Journal of chemical physics
- 2004

A linear-scaling semiempirical method, LocalSCF, has been proposed for the quantum-chemical calculations of ultralarge molecular systems by treating the large-scale molecular task as a variationalâ€¦ (More)

- Victor M. Anisimov, Guillaume Lamoureux, Igor V Vorobyov, Niu Huang, BenoÃ®t Roux, Alexander D. MacKerell
- Journal of chemical theory and computation
- 2005

A procedure to determine the electrostatic parameters has been developed for a polarizable empirical force field based on the classical Drude oscillator model. Atomic charges and polarizabilities forâ€¦ (More)

- Christopher M. J. Baker, Victor M. Anisimov, Alexander D. MacKerell
- The journal of physical chemistry. B
- 2011

A polarizable force field for nucleic acid bases based on the classical Drude oscillator model is presented. Parameter optimization was performed to reproduce crystallographic geometries, crystalâ€¦ (More)

- Edward Harder, Victor M. Anisimov, T. W. Whitfield, Alexander D. MacKerell, BenoÃ®t Roux
- The journal of physical chemistry. B
- 2008

The role played by electronic polarization in the dielectric properties of liquid N-methyl acetamide (NMA) is examined using molecular dynamics simulations with a polarizable force field based onâ€¦ (More)

- Haibo Yu, T. W. Whitfield, +5 authors BenoÃ®t Roux
- Journal of chemical theory and computation
- 2010

An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based onâ€¦ (More)

- Igor V Vorobyov, Victor M. Anisimov, +4 authors Alexander D. MacKerell
- Journal of chemical theory and computation
- 2007

Empirical force field parameters consistent with the CHARMM additive and classical Drude based polarizable force fields are presented for linear and cyclic ethers. Initiation of the optimizationâ€¦ (More)