Nemukhin, A. V. : rechercher sur Z-Library

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1

Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins

Khrenova, Maria G., Polyakov, Igor V., Grigorenko, Bella L, Krylov, Anna I., Nemukhin, Alexander V.

Journal:

Journal of Physical Chemistry B

Année:

2017

Langue:

english

Fichier:

PDF, 2.15 MB

english, 2017

2

Potential curves for BLi and BLi+

A.V. Nemukhin, J. Almlöf, A. Heiberg

Journal:

Chemical Physics Letters

Année:

1980

Langue:

english

Fichier:

PDF, 203 KB

english, 1980

3

A new universal Web interface to quantum chemistry programs

Alexander A. Moskovsky, Vitaly V. Vanovsky, Alexander A. Granovsky, Denis A. Firsov, Alexander V. Nemukhin

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 177 KB

english, 2004

4

On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes

Alexander V. Nemukhin, Igor A. Topol, Raul E. Cachau, Stanley K. Burt

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2006

Langue:

english

Fichier:

PDF, 214 KB

english, 2006

5

Diffusion of fullerene-based nanocars on the surface of a gold crystal

S. S. Konyukhov, N. N. Artemov, I. A. Kaliman, I. V. Kupchenko, A. V. Nemukhin, A. A. Moskovskii

Journal:

Moscow University Chemistry Bulletin

Année:

2010

Langue:

english

Fichier:

PDF, 171 KB

english, 2010

6

Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States

Grigorenko, Bella L., Nemukhin, Alexander V., Morozov, Dmitry I., Polyakov, Igor V., Bravaya, Ksenia B., Krylov, Anna I.

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2012

7

Molecular Dynamics of Surface-Moving Thermally Driven Nanocars

Akimov, Alexei V., Nemukhin, Alexander V., Moskovsky, Alexander A., Kolomeisky, Anatoly B., Tour, James M.

Journal:

Journal of Chemical Theory and Computation

Année:

2008

Langue:

english

Fichier:

PDF, 944 KB

english, 2008

8

On the Mechanism of Carborane Diffusion on a Hydrated Silica Surface

Kupchenko, Ilya V., Moskovsky, Alexander A., Nemukhin, Alexander V., Kolomeisky, Anatoly B.

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 191 KB

english, 2011

9

Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces

Konyukhov, Sergei S., Kupchenko, Ilya V., Moskovsky, Alexander A., Nemukhin, Alexander V., Akimov, Alexey V., Kolomeisky, Anatoly B.

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 345 KB

english, 2010

10

Toward Molecular Mechanism of Xenon Anesthesia: A Link to Studies of Xenon Complexes with Small Aromatic Molecules

Andrijchenko, Natalya N., Ermilov, Alexander Yu., Khriachtchev, Leonid, Räsänen, Markku, Nemukhin, Alexander V.

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2015

11

COMPUTER MODELING OF THE STRUCTURE AND SPECTRA OF FLUORESCENT PROTEINS

NEMUKHIN A.V.,GRIGORENKO B.L.,SAVITSKY A.P.

Journal:

Acta Naturae (англоязычная версия)

Année:

2009

Langue:

english

Fichier:

PDF, 601 KB

english, 2009

12

Effect of argon atoms on charge distributions in small lithium clusters

Grigorenko, B. L., Nemukhin, A. V., Sergeev, G. B., Stepanyuk, V. S., Szasz, A.

Journal:

Physical Review B

Année:

1994

Langue:

english

Fichier:

PDF, 542 KB

english, 1994

13

Computational characterization of the all-atom structure and the calcium binding sites of the LH1–RC core complex from Thermochromatium tepidum

Khrenova, M. G., Grigorenko, B. L., Zhang, J.-P., Wang, P., Nemukhin, A. V.

Journal:

Journal of Theoretical and Computational Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 370 KB

english, 2016

14

Computer simulation in molecular medicine and drug design

Varfolomeev, S. D., Lushchekina, S. V., Nemukhin, A. V.

Journal:

Herald of the Russian Academy of Sciences

Année:

2016

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2016

15

Evaluation of the Q y absorption band maximum in a light-harvesting complex of the bacterial photosynthetic center Thermochromatium tepidum

Polyakov, I. V., Khrenova, M. G., Moskovskii, A. A., Telegin, P. N., Zhang, J.-P., Nemukhin, A. V.

Journal:

Moscow University Chemistry Bulletin

Année:

2017

Langue:

english

Fichier:

PDF, 467 KB

english, 2017

16

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

Nemukhin, Alexander V., Grigorenko, Bella L, Khrenova, Maria G., Krylov, Anna I.

Journal:

Journal of Physical Chemistry B

Année:

2019

Langue:

english

Fichier:

PDF, 3.02 MB

english, 2019

17

Modeling properties of the HF dimer in argon clusters

A. V. Nemukhin, B. L. Grigorenko

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 231 KB

english, 1997

18

Flexible effective fragment QM/MM method: Validation through the challenging tests

A. V. Nemukhin, B. L. Grigorenko, I. A. Topol, S. K. Burt

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 436 KB

english, 2003

19

Quantum chemical modeling of the reduction of cis-diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anion

Ia. I. Dobrogorskaia–Méreau, A. V. Nemukhin

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 227 KB

english, 2005

20

The origin of radiationless conversion of the excited state in the kindling fluorescent protein (KFP): femtosecond studies and quantum modeling

I. Shelaev, V. Mironov, A. Rusanov, F. Gostev, A. Bochenkova, O. Sarkisov, A. Nemukhin, A. Savitsky

Journal:

Laser Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 209 KB

english, 2011

21

On diatomic state mixing and treatment of overlap in the diatomics-in-molecules theory

A.V. Nemukhin, N.F. Stepanov

Journal:

Chemical Physics Letters

Année:

1979

Langue:

english

Fichier:

PDF, 452 KB

english, 1979

22

CAS SCF calculations of potential enregy curves for the BO− ion

A. Heiberg, J. Almlöf, A.V. Nemukhin

Journal:

Chemical Physics Letters

Année:

1982

Langue:

english

Fichier:

PDF, 422 KB

english, 1982

23

On the use of restricted CI for correlation energy calculations: Application to BH

A.V. Nemukhin, N.F. Stepanov, V.I. Pupyschev

Journal:

Chemical Physics Letters

Année:

1985

Langue:

english

Fichier:

PDF, 358 KB

english, 1985

24

Properties of the NBr molecule in argon clusters

A.V. Nemukhin, B.L. Grigorenko

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 364 KB

english, 1995

25

Theoretical vibrational spectrum of (HF)2 in argon matrices

A.V. Nemukhin, B.L. Grigorenko, A.V. Savin

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 394 KB

english, 1996

26

Diatomics-in-molecules study of alkali hydroxides

A.V. Nemukhin, N.F. Stepanov

Journal:

Journal of Molecular Structure

Année:

1980

Langue:

english

Fichier:

PDF, 579 KB

english, 1980

27

Potential curves of BO and LiO calculated with the complete active space SCF (CASSCF) method

Alexandr V. Nemukhin, Jan Almlöf, Anders Heiberg

Journal:

Chemical Physics

Année:

1981

Langue:

english

Fichier:

PDF, 716 KB

english, 1981

28

Fragment-localized analysis of the multiconfigurational wavefunctions

A.A. Buchachenko, A.V. Nemukhin, N.F. Stepanov

Journal:

Chemical Physics

Année:

1990

Langue:

english

Fichier:

PDF, 493 KB

english, 1990

29

Mechanism of the chemical step for the guanosine triphosphate (GTP) hydrolysis catalyzed by elongation factor Tu

B.L. Grigorenko, M.S. Shadrina, I.A. Topol, J.R. Collins, A.V. Nemukhin

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Année:

2008

Langue:

english

Fichier:

PDF, 2.80 MB

english, 2008

30

Photochemistry of disulphide radical anions in the solid phase

M.Ya. Mel'nikov, O.V. Isaeva, Yu.V. Razskazovsky, S.A. Bogdanova, A.V. Nemukhin

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Année:

1989

Langue:

english

Fichier:

PDF, 1.42 MB

english, 1989

31

Quantum chemical modeling of the GTP hydrolysis by the RAS–GAP protein complex

Igor A Topol, Raul E Cachau, Alexander V Nemukhin, Bella L Grigorenko, Stanley K Burt

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Année:

2004

Langue:

english

Fichier:

PDF, 712 KB

english, 2004

32

Computational strategy for tuning spectral properties of red fluorescent proteins

I. Topol, J. Collins, A. Savitsky, A. Nemukhin

Journal:

Biophysical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 871 KB

english, 2011

33

Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon

A.V. Bochenkova, D.A. Firsov, A.V. Nemukhin

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 205 KB

english, 2005

34

trans and cis Chromophore structures in the kindling fluorescent protein asFP595

Bella Grigorenko, Alexander Savitsky, Igor Topol, Stanley Burt, Alexander Nemukhin

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 189 KB

english, 2006

35

Synthesis, crystal structures and theoretical study of mixed ligand complexes of lanthanides acetylacetonates with o-phenanthroline and 2,2′-dipyridyl: The unexpected inverted electrostatic trend in stability

Andrey Yu. Rogachev, Andrey V. Mironov, Sergey I. Troyanov, Natalia P. Kuzmina, Alexander V. Nemukhin

Journal:

Journal of Molecular Structure

Année:

2006

Langue:

english

Fichier:

PDF, 353 KB

english, 2006

36

Experimental and theoretical studies of the products of reaction between Ln(hfa)3 and Cu(acac)2 (Ln = La, Y; acac = acetylacetonate, hfa = hexafluoroacetylacetonate)

Andrey Yu. Rogachev, Andrey V. Mironov, Alexander V. Nemukhin

Journal:

Journal of Molecular Structure

Année:

2007

Langue:

english

Fichier:

PDF, 375 KB

english, 2007

37

Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives

K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, Yun-Ji Zhu, Jian-Ping Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2008

Langue:

english

Fichier:

PDF, 362 KB

english, 2008

38

Emission of SH radicals in solid krypton: mixed quantum-classical molecular dynamics simulations

Denis A Firsov, Bella L Grigorenko, Alexander V Nemukhin, Leonid Yu Khriachtchev, Markku O Räsänen

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 191 KB

english, 2001

39

Modelling trapping sites of (HF)2 in argon clusters

B.L. Grigorenko, A.V. Nemukhin

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 403 KB

english, 1997

40

Ab initio potential functions for the ionic states of OH

A.V. Nemukhin, B.L. Grigorenko

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 402 KB

english, 1997

41

MD–DIM simulations of the 3Πg(ion-pair)→3Πu(valence) red-shifted transitions of Cl2 in neon matrices

B.L. Grigorenko, A.V. Nemukhin, N.V. Ozhegova

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 249 KB

english, 1998

42

A QM/MM approach with effective fragment potentials applied to the dipeptide–water structures

Alexander V. Nemukhin, Bella L. Grigorenko, Anastassia V. Bochenkova, Igor A. Topol, Stanley K. Burt

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2002

Langue:

english

Fichier:

PDF, 361 KB

english, 2002

43

Inclusion of ion-pair states in the diatomics-in-molecules description of potential energy surfaces: van der Waals complexes of HeCl2 and ArCl2

B.L. Grigorenko, A.V. Nemukhin, V.A. Apkarian

Journal:

Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 773 KB

english, 1997

44

Application of the vibrational self-consistent field and correlation techniques to the SH/D(Ã)⋯Rg (Rg=Ar, Kr) van der Waals complexes

D.A. Firsov, A.A. Granovsky, A.V. Nemukhin

Journal:

Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 131 KB

english, 1999

45

Synthesis and properties of metal–mesogenic nanostructures

T.I Shabatina, E.V Vovk, N.V Ozhegova, Y.N Morosov, A.V Nemukhin, G.B Sergeev

Journal:

Materials Science and Engineering: C

Année:

1999

Langue:

english

Fichier:

PDF, 83 KB

english, 1999

46

Spectroscopic study of low temperature interactions in metal-organic co-condensates

Gleb B. Sergeev, Tatyana I. Shabatina, Victor N. Solov'ev, Alexander V. Nemukhin

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2000

Langue:

english

Fichier:

PDF, 240 KB

english, 2000

47

Formation of mixed d- and f-block metal clusters in inert matrices: comparison of the observed and theoretical optical spectra of AgHo

W.E. Klotzbücher, M.A. Petrukhina, A.V. Nemukhin, A.Yu. Ermilov, B.L. Grigorenko

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2001

Langue:

english

Fichier:

PDF, 136 KB

english, 2001

48

Predicting lanthanide cluster properties: a comparison with the observed optical spectra of Ho2

A.V. Nemukhin, A.Yu. Ermilov, M.A. Petrukhina, W.E. Klotzbücher, J. Smets

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

1997

Langue:

english

Fichier:

PDF, 792 KB

english, 1997

49

QM/MM modeling the Ras–GAP catalyzed hydrolysis of guanosine triphosphate

Bella L. Grigorenko, Alexander V. Nemukhin, Igor A. Topol, Raul E. Cachau, Stanley K. Burt

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2005

Langue:

english

Fichier:

PDF, 328 KB

english, 2005

50

Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations

Bella L. Grigorenko, Alexander V. Nemukhin, Maria S. Shadrina, Igor A. Topol, Stanley K. Burt

Journal:

Proteins: Structure, Function, and Bioinformatics

Année:

2007

Langue:

english

Fichier:

PDF, 683 KB

english, 2007