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The Effect of Urea on the Structure of Water: A Molecular Dynamics Simulation

The journal of physical chemistry. B, 2010-04, Vol.114 (13), p.4731-4738

2010

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First principle investigation into hexagonal and cubic structures of Gallium Selenide

Computational materials science, 2013-02, Vol.67, p.73-82

2013

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Molecular mechanics investigation of some acrylic polymers using SPASIBA force field

Vibrational spectroscopy, 2014-09, Vol.74, p.20-32

2014

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PhytAMP: a database dedicated to antimicrobial plant peptides

Nucleic acids research, 2009-01, Vol.37 (Database issue), p.D963

2009

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Increasing Normal Modes Analysis Accuracy: The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-05, Vol.108 (18), p.4019-4029

2004

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The SPASIBA Force Field for Chondroitin Sulfate: Vibrational Analysis of d-Glucuronic and N-acetyl-d-Galactosamine 4-Sulfate Sodium Salts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-10, Vol.110 (39), p.11359-11370

2006

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Prediction of stabilities phase and elastic properties of Palladium Carbide

Computational materials science, 2010-05, Vol.48 (3), p.556-562

2010

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FP-LMTO investigation of the structural, electronic and magnetic properties of Heusler compounds Ru2CrZ(Ge, Sn, Si)

EPJ Web of conferences, 2013, Vol.40, p.05001

2013

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The SPASIBA force field as an essential tool for studying the structure and dynamics of saccharides

Biochimie, 2003-01, Vol.85 (1), p.65-73

2003

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Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline. Application to properties determination of an isolated oligomer using molecular dynamics simulations

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005-05, Vol.61 (7), p.1419-1429

2005

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The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe

International journal of molecular sciences, 2007-03, Vol.8 (3), p.259-272

2007

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New nonbonded interactions calculation strategy for rectangular systems. I. Preliminary molecular dynamics study of solvated Na+ ion

Biopolymers, 2000, Vol.57 (6), p.373-382

2000

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Harmonic dynamics of β- d-fructopyranose

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2002-11, Vol.58 (13), p.3021-3031

2002

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Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media

Theoretical chemistry accounts, 2001-06, Vol.106 (1-2), p.48-54

2001

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Spectrometric study on the triazolium ylides

New journal of chemistry, 2002-10, Vol.26 (11), p.1658-1661

2002

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A comparative study by AM1, PM3 and ab initio HF/3-21G methods on the structure and reactivity of monosubstituted carbanion 1,2,4-triazolium ylides

Journal of molecular structure, 2000-08, Vol.526 (1-3), p.143-150

2000

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Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration

Computational and theoretical chemistry, 2011-12, Vol.977 (1-3), p.97-102

2011

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Deciphering the conformation of C-linked α-D-mannopyranosides and their application toward the synthesis of low nanomolar E. coli FimH ligands

ARKIVOC free online journal of organic chemistry, 2018-11, Vol.2018 (7), p.384-397

2018

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A comparative study by AM1 and PM3 methods on the structure and reactivity of disubstituted carbanion 1,2,4-triazolium ylides

Journal of molecular structure, 2001-01, Vol.559 (1-3), p.263-271

2001

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A comparative study by AM1 and PM3 methods on the structure and reactivity of disubstituted carbanion 1,2,4-triazolium ylides

Journal of molecular structure, 2001, Vol.559, Issues 1-3, p.263-271

2001

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Vibrational spectra of 4-methylimidazole: assignment of modes and calculation of Raman and resonance Raman intensities at the ab initio 6-31G level

Journal of molecular structure, 1995, Vol.344 (1), p.21-36

1995

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Specificity of syn. lectin for -glycopeptides

Biochimica et biophysica acta. General subjects, 2004-11, Vol.1674 (3), p.282-290

2004

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Theoretical and vibrational spectroscopic analysis of the C O stretching mode of cholesteryl alkanoates: The particular case of the cholesteryl acetate

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2005-11, Vol.62 (1), p.547-551

2005

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Modified UBFF calculations of the α- l-fucopyranose molecule in the crystalline state

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2003-02, Vol.59 (3), p.607-616

2003

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Vibrational spectra of indole and assignments on the basis of ab initio force fields

Journal of Raman spectroscopy, 1992-08, Vol.23 (8), p.431-444

1992

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The Effect of Urea on the Structure of Water: A Molecular Dynamics Simulation

First principle investigation into hexagonal and cubic structures of Gallium Selenide

Molecular mechanics investigation of some acrylic polymers using SPASIBA force field

PhytAMP: a database dedicated to antimicrobial plant peptides

Increasing Normal Modes Analysis Accuracy: The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program

The SPASIBA Force Field for Chondroitin Sulfate: Vibrational Analysis of d-Glucuronic and N-acetyl-d-Galactosamine 4-Sulfate Sodium Salts

Prediction of stabilities phase and elastic properties of Palladium Carbide

FP-LMTO investigation of the structural, electronic and magnetic properties of Heusler compounds Ru2CrZ(Ge, Sn, Si)

The SPASIBA force field as an essential tool for studying the structure and dynamics of saccharides

Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline. Application to properties determination of an isolated oligomer using molecular dynamics simulations

The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe

New nonbonded interactions calculation strategy for rectangular systems. I. Preliminary molecular dynamics study of solvated Na+ ion

Harmonic dynamics of β- d-fructopyranose

Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media

Spectrometric study on the triazolium ylides

A comparative study by AM1, PM3 and ab initio HF/3-21G methods on the structure and reactivity of monosubstituted carbanion 1,2,4-triazolium ylides

Structure and hydrogen bonding in aqueous sodium chloride solutions using theoretical water model AB4: Effects of concentration

Deciphering the conformation of C-linked α-D-mannopyranosides and their application toward the synthesis of low nanomolar E. coli FimH ligands

A comparative study by AM1 and PM3 methods on the structure and reactivity of disubstituted carbanion 1,2,4-triazolium ylides

A comparative study by AM1 and PM3 methods on the structure and reactivity of disubstituted carbanion 1,2,4-triazolium ylides

Vibrational spectra of 4-methylimidazole: assignment of modes and calculation of Raman and resonance Raman intensities at the ab initio 6-31G level

Specificity of syn. lectin for -glycopeptides

Theoretical and vibrational spectroscopic analysis of the C O stretching mode of cholesteryl alkanoates: The particular case of the cholesteryl acetate

Modified UBFF calculations of the α- l-fucopyranose molecule in the crystalline state

Vibrational spectra of indole and assignments on the basis of ab initio force fields

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