| Year |
Citation |
Score |
| 2024 |
Grigorenko BL, Khrenova MG, Jones DD, Nemukhin AV. Histidine-assisted reduction of arylnitrenes upon photo-activation of phenyl azide chromophores in GFP-like fluorescent proteins. Organic & Biomolecular Chemistry. 22: 337-347. PMID 38063860 DOI: 10.1039/d3ob01450a |
0.385 |
|
| 2023 |
Grigorenko BL, Polyakov IV, Khrenova MG, Giudetti G, Faraji S, Krylov AI, Nemukhin AV. Multiscale Simulations of the Covalent Inhibition of the SARS-CoV-2 Main Protease: Four Compounds and Three Reaction Mechanisms. Journal of the American Chemical Society. 145: 13204-13214. PMID 37294056 DOI: 10.1021/jacs.3c02229 |
0.759 |
|
| 2023 |
Grigorenko BL, Polyakov IV, Nemukhin AV. Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang. Molecules (Basel, Switzerland). 28. PMID 36677562 DOI: 10.3390/molecules28020505 |
0.338 |
|
| 2022 |
Polyakov IV, Nemukhin AV, Domratcheva TM, Kulakova AM, Grigorenko BL. Quantum-based Modeling of Protein-ligand Interaction: The Complex of RutA with Uracil and Molecular Oxygen. Molecular Informatics. e2200175. PMID 36259359 DOI: 10.1002/minf.202200175 |
0.319 |
|
| 2022 |
Giudetti G, Polyakov I, Grigorenko BL, Faraji S, Nemukhin AV, Krylov AI. How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur. Journal of Chemical Theory and Computation. PMID 35797455 DOI: 10.1021/acs.jctc.2c00286 |
0.785 |
|
| 2021 |
Khrenova MG, Mulashkin FD, Nemukhin AV. Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation. Journal of Chemical Information and Modeling. 61: 5125-5132. PMID 34601882 DOI: 10.1021/acs.jcim.1c00981 |
0.36 |
|
| 2021 |
Grigorenko BL, Domratcheva T, Polyakov IV, Nemukhin AV. Protonation States of Molecular Groups in the Chromophore-Binding Site Modulate Properties of the Reversibly Switchable Fluorescent Protein rsEGFP2. The Journal of Physical Chemistry Letters. 12: 8263-8271. PMID 34424693 DOI: 10.1021/acs.jpclett.1c02415 |
0.352 |
|
| 2021 |
Khrenova MG, Bulavko ES, Mulashkin FD, Nemukhin AV. Mechanism of Guanosine Triphosphate Hydrolysis by the Visual Proteins Arl3-RP2: Free Energy Reaction Profiles Computed with Ab Initio Type QM/MM Potentials. Molecules (Basel, Switzerland). 26. PMID 34208932 DOI: 10.3390/molecules26133998 |
0.345 |
|
| 2021 |
Grigorenko BL, Polyakov IV, Nemukhin AV. Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4. The Journal of Chemical Physics. 154: 065101. PMID 33588533 DOI: 10.1063/5.0026475 |
0.378 |
|
| 2021 |
Sen T, Ma Y, Polyakov IV, Grigorenko BL, Nemukhin AV, Krylov AI. Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang. The Journal of Physical Chemistry. B. PMID 33411528 DOI: 10.1021/acs.jpcb.0c09221 |
0.646 |
|
| 2020 |
Mroginski MA, Adam S, Amoyal GS, Barnoy A, Bondar AN, Borin V, Church JR, Domratcheva T, Ensing B, Fanelli F, Ferré N, Filiba O, Pedraza-González L, González R, González-Espinoza CE, ... ... Nemukhin A, et al. Frontiers in Multiscale Modelling of Photoreceptor Proteins. Photochemistry and Photobiology. PMID 33369749 DOI: 10.1111/php.13372 |
0.607 |
|
| 2020 |
Khrenova MG, Mulashkin FD, Bulavko ES, Zakharova TM, Nemukhin AV. Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores. Journal of Chemical Information and Modeling. 60: 6288-6297. PMID 33206518 DOI: 10.1021/acs.jcim.0c01028 |
0.311 |
|
| 2020 |
Khrenova MG, Tsirelson VG, Nemukhin AV. Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors. Physical Chemistry Chemical Physics : Pccp. 22: 19069-19079. PMID 32812956 DOI: 10.1039/D0Cp03560B |
0.368 |
|
| 2020 |
Polyakov IV, Kniga AE, Grigorenko BL, Nemukhin AV. Structure of the Brain -Acetylaspartate Biosynthetic Enzyme NAT8L Revealed by Computer Modeling. Acs Chemical Neuroscience. 11: 2296-2302. PMID 32639720 DOI: 10.1021/Acschemneuro.0C00250 |
0.357 |
|
| 2020 |
Khrenova MG, Kulakova AM, Nemukhin AV. Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRAS and ARS compounds. Organic & Biomolecular Chemistry. 18: 3069-3081. PMID 32101243 DOI: 10.1039/D0Ob00071J |
0.39 |
|
| 2020 |
Grigorenko B, Polyakov I, Nemukhin A. Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires. The Journal of Physical Chemistry. B. 124: 451-460. PMID 31881811 DOI: 10.1021/Acs.Jpcb.9B07349 |
0.452 |
|
| 2020 |
Nemukhin AV, Topol IA, Grigorenko BL, Savitsky AP, Collins JR. Conformation dependence of pKa's of the chromophores from the purple asFP595 and yellow zFP538 fluorescent proteins. Theochem. 863: 39-43. PMID 19721695 DOI: 10.1016/J.Theochem.2008.05.014 |
0.433 |
|
| 2020 |
Grigorenko BL, Khrenova MG, Kulakova AM, Nemukhin AV. Intermediates of the Autocatalytic Reaction of the Formation of a Chromophore in a Green Fluorescent Protein Russian Journal of Physical Chemistry B. 14: 457-461. DOI: 10.1134/S1990793120030161 |
0.401 |
|
| 2020 |
Grigorenko BL, Duarte L, Polyakov IV, Nemukhin AV. Theoretical characterization of the photochemical reaction CO2 + O(3P) → CO + O2 related to experiments in solid krypton Chemical Physics Letters. 746: 137303. DOI: 10.1016/J.Cplett.2020.137303 |
0.37 |
|
| 2019 |
Grigorenko BL, Polyakov IV, Krylov AI, Nemukhin AV. Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang. The Journal of Physical Chemistry. B. PMID 31574224 DOI: 10.1021/Acs.Jpcb.9B06988 |
0.715 |
|
| 2019 |
Nemukhin AV, Grigorenko BL, Khrenova MG, Krylov AI. Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes. The Journal of Physical Chemistry. B. PMID 31042385 DOI: 10.1021/Acs.Jpcb.9B00591 |
0.706 |
|
| 2019 |
Grigorenko BL, Kots ED, Nemukhin AV. Diversity of mechanisms in Ras-GAP catalysis of guanosine triphosphate hydrolysis revealed by molecular modeling. Organic & Biomolecular Chemistry. 17: 4879-4891. PMID 31041977 DOI: 10.1039/C9Ob00463G |
0.335 |
|
| 2019 |
Kots ED, Khrenova MG, Nemukhin AV. Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase. Journal of Chemical Information and Modeling. 59: 2299-2308. PMID 30431265 DOI: 10.1021/Acs.Jcim.8B00666 |
0.351 |
|
| 2019 |
Meteleshko YI, Nemukhin AV, Khrenova MG. Novel flavin-based fluorescent proteins with red-shifted emission bands: a computational study. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 18: 177-189. PMID 30403258 DOI: 10.1039/C8Pp00361K |
0.328 |
|
| 2019 |
Meteleshko YI, Nemukhin AV, Khrenova MG. Molecular Modeling of Photophysical Properties of Components of Förster Resonance Energy Transfer Pairs Containing Flavin-Based Fluorescent Proteins and Their Analogs Russian Journal of Physical Chemistry B. 13: 389-393. DOI: 10.1134/S1990793119030205 |
0.405 |
|
| 2019 |
Khrenova MG, Kots ED, Kulakova AM, Nemukhin AV. Reconstructing the Electron Density of Intermediates of the Hydrolysis of N-Acetylaspartate by Aspartoacylase Russian Journal of Physical Chemistry A. 93: 1873-1879. DOI: 10.1134/S003602441910011X |
0.306 |
|
| 2019 |
Grigorenko BL, Kots ED, Krylov AI, Nemukhin AV. Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein Mendeleev Communications. 29: 187-189. DOI: 10.1016/J.Mencom.2019.03.024 |
0.69 |
|
| 2019 |
Khrenova MG, Nemukhin AV, Tsirelson VG. Origin of the π-stacking induced shifts in absorption spectral bands of the green fluorescent protein chromophore Chemical Physics. 522: 32-38. DOI: 10.1016/J.Chemphys.2019.02.010 |
0.406 |
|
| 2019 |
Kulakova AM, Khrenova MG, Nemukhin AV. Structure and dynamics of photoactivatable adenylyl cyclase Russian Chemical Bulletin. 68: 1991-1996. DOI: 10.1007/S11172-019-2657-2 |
0.325 |
|
| 2018 |
Khrenova MG, Kulakova AM, Nemukhin AV. Competition between two cysteines in covalent binding of biliverdin to phytochrome domains. Organic & Biomolecular Chemistry. 16: 7518-7529. PMID 30276392 DOI: 10.1039/C8Ob02262C |
0.417 |
|
| 2018 |
Grigorenko BL, Khrenova MG, Nemukhin AV. Amide-imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins. Physical Chemistry Chemical Physics : Pccp. 20: 23827-23836. PMID 30202846 DOI: 10.1039/C8Cp04817G |
0.428 |
|
| 2018 |
Lushchekina SV, Schopfer LM, Grigorenko BL, Nemukhin AV, Varfolomeev SD, Lockridge O, Masson P. Optimization of Cholinesterase-Based Catalytic Bioscavengers Against Organophosphorus Agents. Frontiers in Pharmacology. 9: 211. PMID 29593539 DOI: 10.3389/Fphar.2018.00211 |
0.37 |
|
| 2018 |
Khrenova MG, Nemukhin AV. Modeling the Transient Kinetics of the L1 Metallo-β-Lactamase. The Journal of Physical Chemistry. B. 122: 1378-1386. PMID 29298481 DOI: 10.1021/Acs.Jpcb.7B10188 |
0.395 |
|
| 2018 |
Kulakova AM, Khrenova MG, Nemukhin AV. Simulation of Spectra of Red Fluorescent Protein Mutants Moscow University Chemistry Bulletin. 73: 212-215. DOI: 10.3103/S0027131418050061 |
0.342 |
|
| 2018 |
Khrenova MG, Kulakova AM, Grigorenko BL, Nemukhin AV. Mechanism of Metallo-β-Lactamase Inhibition by Oxacephalosporin Antibiotic Moscow University Chemistry Bulletin. 73: 155-157. DOI: 10.3103/S002713141804003X |
0.323 |
|
| 2018 |
Polyakov IV, Grigorenko BL, Mironov VA, Nemukhin AV. Modeling structure and excitation of biliverdin-binding domains in infrared fluorescent proteins Chemical Physics Letters. 710: 59-63. DOI: 10.1016/J.Cplett.2018.08.068 |
0.465 |
|
| 2018 |
Polyakov IV, Khrenova MG, Moskovsky AA, Shabanov BM, Nemukhin AV. Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls Chemical Physics. 505: 34-39. DOI: 10.1016/J.Chemphys.2018.03.009 |
0.452 |
|
| 2018 |
Kapusta DP, Firsov DA, Khrenova MG, Grigorenko BL, Nemukhin AV. Effect of solvation water shells on enzyme active sites in zinc-dependent hydrolases Structural Chemistry. 30: 481-488. DOI: 10.1007/S11224-018-1206-1 |
0.419 |
|
| 2017 |
Khrenova MG, Polyakov IV, Grigorenko BL, Krylov AI, Nemukhin AV. Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins. The Journal of Physical Chemistry. B. PMID 29090574 DOI: 10.1021/Acs.Jpcb.7B07517 |
0.687 |
|
| 2017 |
Khrenova MG, Meteleshko YI, Nemukhin AV. Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers. The Journal of Physical Chemistry. B. 121: 10018-10025. PMID 28992704 DOI: 10.1021/Acs.Jpcb.7B07533 |
0.437 |
|
| 2017 |
Khrenova MG, Kots ED, Varfolomeev SD, Lushchekina SV, Nemukhin AV. Three Faces of N-Acetylaspartate: Activator, Substrate, and Inhibitor of Human Aspartoacylase. The Journal of Physical Chemistry. B. 121: 9389-9397. PMID 28903559 DOI: 10.1021/Acs.Jpcb.7B08759 |
0.322 |
|
| 2017 |
Kots ED, Lushchekina SV, Varfolomeev SD, Nemukhin AV. Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase. Journal of Chemical Information and Modeling. 57: 1999-2008. PMID 28737906 DOI: 10.1021/Acs.Jcim.7B00133 |
0.359 |
|
| 2017 |
Grigorenko BL, Krylov AI, Nemukhin AV. Molecular modeling clarifies the mechanism of chromophore maturation in the green fluorescent protein. Journal of the American Chemical Society. PMID 28675933 DOI: 10.1021/Jacs.7B00676 |
0.71 |
|
| 2017 |
Polyakov IV, Khrenova MG, Moskovskii AA, Telegin PN, Zhang J, Nemukhin AV. Evaluation of the Q
y
absorption band maximum in a light-harvesting complex of the bacterial photosynthetic center Thermochromatium tepidum Moscow University Chemistry Bulletin. 72: 111-114. DOI: 10.3103/S0027131417030051 |
0.333 |
|
| 2017 |
Varfolomeev SD, Kots ED, Khrenova MG, Lushchekina SV, Nemukhin AV. Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis Doklady Physical Chemistry. 474: 89-92. DOI: 10.1134/S0012501617060045 |
0.423 |
|
| 2017 |
Khrenova MG, Domratcheva T, Nemukhin AV. Molecular mechanism of the dark-state recovery in BLUF photoreceptors Chemical Physics Letters. 676: 25-31. DOI: 10.1016/J.Cplett.2017.03.035 |
0.37 |
|
| 2016 |
Acharya A, Bogdanov AM, Grigorenko BL, Bravaya KB, Nemukhin AV, Lukyanov KA, Krylov AI. Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing? Chemical Reviews. PMID 27754659 DOI: 10.1021/Acs.Chemrev.6B00238 |
0.797 |
|
| 2016 |
Grigorenko BL, Knyazeva MA, Nemukhin AV. Analysis of proton wires in the enzyme active site suggests a mechanism of c-di-GMP hydrolysis by the EAL domain phosphodiesterases. Proteins. 84: 1670-1680. PMID 27479508 DOI: 10.1002/Prot.25108 |
0.368 |
|
| 2016 |
Khrenova MG, Grigorenko BL, Nemukhin AV. Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 166: 68-72. PMID 27214270 DOI: 10.1016/J.Saa.2016.04.056 |
0.36 |
|
| 2016 |
Vasilevskaya T, Khrenova MG, Nemukhin AV, Thiel W. Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. Journal of Computational Chemistry. PMID 27140531 DOI: 10.1002/Jcc.24395 |
0.43 |
|
| 2016 |
Kots ED, Khrenova MG, Lushchekina SV, Varfolomeev SD, Grigorenko BL, Nemukhin AV. Modeling the Complete Catalytic Cycle of Aspartoacylase. The Journal of Physical Chemistry. B. 120: 4221-31. PMID 27089954 DOI: 10.1021/Acs.Jpcb.6B02542 |
0.418 |
|
| 2016 |
Lushchekina S, Nemukhin A, Varfolomeev S, Masson P. Understanding the non-catalytic behavior of human butyrylcholinesterase silent variants: Comparison of wild-type enzyme, catalytically active Ala328Cys mutant, and silent Ala328Asp variant. Chemico-Biological Interactions. PMID 27062896 DOI: 10.1016/J.Cbi.2016.04.007 |
0.324 |
|
| 2016 |
Khrenova MG, Kots ED, Nemukhin AV. Reaction Mechanism of Guanosine Triphosphate Hydrolysis by the Vision-Related Protein Complex Arl3-RP2. The Journal of Physical Chemistry. B. 120: 3873-9. PMID 27043216 DOI: 10.1021/Acs.Jpcb.6B03363 |
0.364 |
|
| 2016 |
Grigorenko BL, Knyazeva MA, Polyakov IV, Nemukhin AV. Modeling hydrolysis of the cyclic dimeric guanosine monophosphate by phosphodiesterases Moscow University Chemistry Bulletin. 71: 12-15. DOI: 10.3103/S0027131416010041 |
0.416 |
|
| 2016 |
Vasilevskaya T, Khrenova MG, Nemukhin AV, Thiel W. Reaction mechanism of matrix metalloproteinases with a catalytically active zinc ion studied by the QM(DFTB)/MM simulations Mendeleev Communications. 26: 209-211. DOI: 10.1016/J.Mencom.2016.04.010 |
0.348 |
|
| 2016 |
Varfolomeev SD, Lushchekina SV, Nemukhin AV, Kulakova AM, Kots ED, Makhaeva GF, Delacour H, Lockridge O, Masson P. Molecular polymorphism of human enzymes as the basis of individual sensitivity to drugs. Supercomputer-assisted modeling as a tool for analysis of structural changes and enzymatic activity of proteins Russian Chemical Bulletin. 65: 1592-1607. DOI: 10.1007/S11172-016-1487-8 |
0.302 |
|
| 2015 |
Khrenova MG, Grigorenko BL, Kolomeisky AB, Nemukhin AV. Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme. The Journal of Physical Chemistry. B. 119: 12838-45. PMID 26374425 DOI: 10.1021/Acs.Jpcb.5B07238 |
0.432 |
|
| 2015 |
Khrenova MG, Grigorenko BL, Mironov VA, Nemukhin AV. Why does mutation of Gln61 in Ras by the nitro analog NGln maintain activity of Ras-GAP in hydrolysis of guanosine triphosphate? Proteins. 83: 2091-9. PMID 26370130 DOI: 10.1002/Prot.24927 |
0.31 |
|
| 2015 |
Vasilevskaya T, Khrenova MG, Nemukhin AV, Thiel W. Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. Journal of Computational Chemistry. 36: 1621-30. PMID 26132652 DOI: 10.1002/Jcc.23977 |
0.427 |
|
| 2015 |
Grigorenko BL, Nemukhin AV, Polyakov IV, Khrenova MG, Krylov AI. A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins. The Journal of Physical Chemistry. B. 119: 5444-52. PMID 25867185 DOI: 10.1021/Acs.Jpcb.5B02271 |
0.704 |
|
| 2015 |
Khrenova MG, Nemukhin AV, Domratcheva T. Theoretical Characterization of the Flavin-Based Fluorescent Protein iLOV and its Q489K Mutant. The Journal of Physical Chemistry. B. 119: 5176-83. PMID 25830816 DOI: 10.1021/Acs.Jpcb.5B01299 |
0.426 |
|
| 2015 |
Mironov VA, Khrenova MG, Lychko LA, Nemukhin AV. Computational characterization of the chemical step in the GTP hydrolysis by Ras-GAP for the wild-type and G13V mutated Ras. Proteins. 83: 1046-53. PMID 25820867 DOI: 10.1002/Prot.24802 |
0.339 |
|
| 2015 |
Khrenova M, Topol I, Collins J, Nemukhin A. Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond. Biophysical Journal. 108: 126-32. PMID 25564859 DOI: 10.1016/J.Bpj.2014.11.1859 |
0.415 |
|
| 2015 |
Mironov VA, Bravaya KB, Nemukhin AV. Role of zwitterions in kindling fluorescent protein photochemistry. The Journal of Physical Chemistry. B. 119: 2467-74. PMID 25365115 DOI: 10.1021/Jp5075219 |
0.824 |
|
| 2015 |
Cao Q, Andrijchenko N, Ermilov A, Räsänen M, Nemukhin A, Khriachtchev L. Interaction of aromatic compounds with xenon: spectroscopic and computational characterization for the cases of p-cresol and toluene. The Journal of Physical Chemistry. A. 119: 2587-93. PMID 25360812 DOI: 10.1021/Jp5094004 |
0.351 |
|
| 2015 |
Andrijchenko NN, Ermilov AY, Khriachtchev L, Räsänen M, Nemukhin AV. Toward molecular mechanism of xenon anesthesia: a link to studies of xenon complexes with small aromatic molecules. The Journal of Physical Chemistry. A. 119: 2517-21. PMID 25285819 DOI: 10.1021/Jp508800K |
0.424 |
|
| 2015 |
Nemukhin AV, Kulakova AM, Lushchekina SV, Ermilov AY, Varfolomeev SD. Modeling chemical transformations at the active sites of cholinesterases by quantum-based simulations Moscow University Chemistry Bulletin. 70: 274-277. DOI: 10.3103/S0027131415060061 |
0.382 |
|
| 2015 |
Kulakova A, Lushchekina S, Grigorenko B, Nemukhin A. Modeling reactivation of the phosphorylated human butyrylcholinesterase by QM(DFTB)/MM calculations Journal of Theoretical and Computational Chemistry. 14: 1550051. DOI: 10.1142/S0219633615500510 |
0.371 |
|
| 2014 |
Khrenova MG, Mironov VA, Grigorenko BL, Nemukhin AV. Modeling the role of G12V and G13V Ras mutations in the Ras-GAP-catalyzed hydrolysis reaction of guanosine triphosphate. Biochemistry. 53: 7093-9. PMID 25339142 DOI: 10.1021/Bi5011333 |
0.388 |
|
| 2014 |
Khrenova MG, Nemukhin AV, Grigorenko BL, Wang P, Zhang JP. All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum. Journal of Molecular Modeling. 20: 2287. PMID 24852455 DOI: 10.1007/S00894-014-2287-4 |
0.305 |
|
| 2014 |
Khrenova MG, Nemukhin AV, Savitsky AP. Computational characterization of ketone-ketal transformations at the active site of matrix metalloproteinases. The Journal of Physical Chemistry. B. 118: 4345-50. PMID 24684684 DOI: 10.1021/Jp501674B |
0.337 |
|
| 2014 |
Lushchekina SV, Nemukhin AV, Varfolomeev SD, Masson P. Molecular modeling evidence for His438 flip in the mechanism of butyrylcholinesterase hysteretic behavior. Journal of Molecular Neuroscience : Mn. 52: 434-45. PMID 24310732 DOI: 10.1007/S12031-013-0178-2 |
0.332 |
|
| 2014 |
Khrenova MG, Nemukhin AV, Grigorenko BL, Moskovsky AA. Optical transitions in the light-harvesting complexes of bacterial photosynthetic centers Moscow University Chemistry Bulletin. 69: 152-154. DOI: 10.3103/S002713141404004X |
0.38 |
|
| 2014 |
Khrenova MG, Nikiforov AA, Andrijchenko NN, Mironov VA, Nemukhin AV. The photoreaction mechanism in the bacterial blue light receptor BLUF according to metadynamics modeling Moscow University Chemistry Bulletin. 69: 149-151. DOI: 10.3103/S0027131414040038 |
0.382 |
|
| 2014 |
Grigorenko BL, Nemukhin AV, Khrenova MG, Novichkova DA. The structure of the enzyme-substrate complex of the phosphodiesterase catalytic domain with cyclic diguanosine monophosphate Moscow University Chemistry Bulletin. 69: 1-4. DOI: 10.3103/S0027131414010040 |
0.346 |
|
| 2014 |
Grigorenko BL, Khrenova MG, Nilov DK, Nemukhin AV, Švedas VK. Catalytic Cycle of Penicillin Acylase fromEscherichia coli: QM/MM Modeling of Chemical Transformations in the Enzyme Active Site upon Penicillin G Hydrolysis Acs Catalysis. 4: 2521-2529. DOI: 10.1021/Cs5002898 |
0.376 |
|
| 2014 |
Nemukhin AV, Khrenova MG, Polyakov IV, Grigorenko BL, Moscovsky AA. Computer modeling of components of photoreceptor systems Russian Chemical Bulletin. 63: 1703-1709. DOI: 10.1007/S11172-014-0656-X |
0.394 |
|
| 2013 |
Grigorenko BL, Nemukhin AV, Polyakov IV, Krylov AI. Triple-Decker Motif for Red-Shifted Fluorescent Protein Mutants. The Journal of Physical Chemistry Letters. 4: 1743-7. PMID 26282988 DOI: 10.1021/Jz4006288 |
0.661 |
|
| 2013 |
Mironov VA, Khrenova MG, Grigorenko BL, Savitsky AP, Nemukhin AV. Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 117: 13507-14. PMID 24079704 DOI: 10.1021/Jp407406K |
0.451 |
|
| 2013 |
Grigorenko BL, Nemukhin AV, Polyakov IV, Morozov DI, Krylov AI. First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route. Journal of the American Chemical Society. 135: 11541-9. PMID 23837665 DOI: 10.1021/Ja402472Y |
0.682 |
|
| 2013 |
Grigorenko BL, Polyakov IV, Savitsky AP, Nemukhin AV. Unusual emitting states of the kindling fluorescent protein: appearance of the cationic chromophore in the GFP family. The Journal of Physical Chemistry. B. 117: 7228-34. PMID 23697758 DOI: 10.1021/Jp402149Q |
0.395 |
|
| 2013 |
Cao Q, Andrijchenko N, Ahola AE, Domanskaya A, Räsänen M, Ermilov A, Nemukhin A, Khriachtchev L. Interaction of phenol with xenon and nitrogen: spectroscopic and computational characterization. The Journal of Chemical Physics. 137: 134305. PMID 23039597 DOI: 10.1063/1.4754435 |
0.359 |
|
| 2013 |
Nemukhin AV, Grigorenko BL, Morozov DI, Kochetov MS, Lushchekina SV, Varfolomeev SD. On quantum mechanical--molecular mechanical (QM/MM) approaches to model hydrolysis of acetylcholine by acetylcholinesterase. Chemico-Biological Interactions. 203: 51-6. PMID 22982775 DOI: 10.1016/J.Cbi.2012.08.027 |
0.455 |
|
| 2013 |
Polyakov IV, Moskovskii AA, Khrenova MG, Nemukhin AV. Quantum chemical modeling of components of dye-sensitized solar cells Moscow University Chemistry Bulletin. 68: 77-79. DOI: 10.3103/S0027131413020089 |
0.387 |
|
| 2013 |
Khrenova MG, Goryashchenko AS, Nemukhin AV, Savitsky AP. Molecular modeling of the Förster resonance energy transfer between FusionRed and Dedushka (eqFP670) fluorescent proteins Proceedings of Spie. 8590: 859015. DOI: 10.1117/12.2003975 |
0.394 |
|
| 2013 |
Grigorenko BL, Nemukhin AV, Polyakov IV, Krylov AI. Triple-decker motif for red-shifted fluorescent protein mutants Journal of Physical Chemistry Letters. 4: 1743-1747. DOI: 10.1021/jz4006288 |
0.607 |
|
| 2013 |
Khrenova MG, Nemukhin AV, Domratcheva T. Photoinduced Electron Transfer Facilitates Tautomerization of the Conserved Signaling Glutamine Side Chain in BLUF Protein Light Sensors The Journal of Physical Chemistry B. 117: 2369-2377. DOI: 10.1021/Jp312775X |
0.404 |
|
| 2013 |
Polyakov IV, Grigorenko BL, Moskovsky AA, Pentkovski VM, Nemukhin AV. Towards quantum-based modeling of enzymatic reaction pathways: Application to the acetylholinesterase catalysis Chemical Physics Letters. 556: 251-255. DOI: 10.1016/J.Cplett.2012.11.021 |
0.456 |
|
| 2013 |
Nemukhin A, Topol I, Collins J, Khrenova M. Quantum chemistry in studies of fluorescent and photosensing proteins International Journal of Quantum Chemistry. 113: 1828-1832. DOI: 10.1002/Qua.24419 |
0.442 |
|
| 2012 |
Grigorenko BL, Nemukhin AV, Morozov DI, Polyakov IV, Bravaya KB, Krylov AI. Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States. Journal of Chemical Theory and Computation. 8: 1912-20. PMID 26593825 DOI: 10.1021/Ct300043E |
0.806 |
|
| 2012 |
Laurent AD, Mironov VA, Chapagain PP, Nemukhin AV, Krylov AI. Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins. The Journal of Physical Chemistry. B. 116: 12426-40. PMID 22988813 DOI: 10.1021/Jp3060944 |
0.775 |
|
| 2012 |
Savitsky AP, Rusanov AL, Zherdeva VV, Gorodnicheva TV, Khrenova MG, Nemukhin AV. FLIM-FRET Imaging of Caspase-3 Activity in Live Cells Using Pair of Red Fluorescent Proteins. Theranostics. 2: 215-26. PMID 22375160 DOI: 10.7150/Thno.3885 |
0.309 |
|
| 2012 |
Bravaya KB, Grigorenko BL, Nemukhin AV, Krylov AI. Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores. Accounts of Chemical Research. 45: 265-75. PMID 21882809 DOI: 10.1021/Ar2001556 |
0.826 |
|
| 2012 |
Nemukhin AV, Grigorenko BL, Lushchekina SV, Varfolomeev SD. Quantum chemical modelling in the research of molecular mechanisms of enzymatic catalysis Russian Chemical Reviews. 81: 1011-1025. DOI: 10.1070/Rc2012V081N11Abeh004311 |
0.403 |
|
| 2012 |
Grigorenko BL, Nemukhin AV, Morozov DI, Polyakov IV, Bravaya KB, Krylov AI. Toward molecular-level characterization of photoinduced decarboxylation of the green fluorescent protein: Accessibility of the charge-transfer states Journal of Chemical Theory and Computation. 8: 1912-1920. DOI: 10.1021/ct300043e |
0.792 |
|
| 2012 |
Morozov D, Khrenova M, Andrijchenko N, Grigorenko B, Nemukhin A. Minimum energy reaction profiles for the hydrolysis reaction of the cyclic guanosine monophosphate in water: Comparison of the results of two QM/MM approaches Computational and Theoretical Chemistry. 983: 88-94. DOI: 10.1016/J.Comptc.2012.01.009 |
0.448 |
|
| 2012 |
Topol I, Collins J, Mironov V, Savitsky A, Nemukhin A. Modeling absorption of the kindling fluorescent protein with the neutral form of the chromophore International Journal of Quantum Chemistry. 112: 2947-2951. DOI: 10.1002/Qua.24134 |
0.425 |
|
| 2011 |
Grigorenko BL, Kaliman IA, Nemukhin AV. Minimum energy reaction profiles for ATP hydrolysis in myosin. Journal of Molecular Graphics & Modelling. 31: 1-4. PMID 21839658 DOI: 10.1016/J.Jmgm.2011.07.005 |
0.808 |
|
| 2011 |
Rusanov AL, Mironov VA, Goryashenko AS, Grigorenko BL, Nemukhin AV, Savitsky AP. Conformational partitioning in pH-induced fluorescence of the kindling fluorescent protein (KFP). The Journal of Physical Chemistry. B. 115: 9195-201. PMID 21671654 DOI: 10.1021/Jp1094245 |
0.351 |
|
| 2011 |
Topol I, Collins J, Savitsky A, Nemukhin A. Computational strategy for tuning spectral properties of red fluorescent proteins. Biophysical Chemistry. 158: 91-5. PMID 21652139 DOI: 10.1016/J.Bpc.2011.05.016 |
0.44 |
|
| 2011 |
Bravaya KB, Khrenova MG, Grigorenko BL, Nemukhin AV, Krylov AI. Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore. The Journal of Physical Chemistry. B. 115: 8296-303. PMID 21591720 DOI: 10.1021/Jp2020269 |
0.821 |
|
| 2011 |
Khrenova MG, Domratcheva T, Schlichting I, Grigorenko BL, Nemukhin AV. Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor. Photochemistry and Photobiology. 87: 564-73. PMID 21155828 DOI: 10.1111/J.1751-1097.2010.00861.X |
0.472 |
|
| 2011 |
Andriichenko NN, Khrenova MG, Nemukhin AV, Grigorenko BL. Modeling the mechanism of hydrolysis of cyclic guanosine monophosphates in aqueous solution Moscow University Chemistry Bulletin. 66: 229-231. DOI: 10.3103/S002713141104002X |
0.373 |
|
| 2011 |
Collins JR, Topol IA, Savitsky AP, Nemukhin AV. Modeling structure and spectra of the kindling fluorescent protein asFP595 Proceedings of Spie. 7910. DOI: 10.1117/12.873122 |
0.456 |
|
| 2011 |
Gor GY, Tapio S, Domanskaya AV, Räsänen M, Nemukhin AV, Khriachtchev L. Matrix-isolation study of the phenol-water complex and phenol dimer Chemical Physics Letters. 517: 9-15. DOI: 10.1016/J.Cplett.2011.09.089 |
0.309 |
|
| 2011 |
Lushchekina SV, Kaliman IA, Grigorenko BL, Nemukhin AV, Varfolomeev SD. Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase Russian Chemical Bulletin. 60: 2196-2204. DOI: 10.1007/S11172-011-0338-X |
0.804 |
|
| 2011 |
Shelaev I, Mironov V, Rusanov A, Gostev F, Bochenkova A, Sarkisov O, Nemukhin A, Savitsky A. The origin of radiationless conversion of the excited state in the kindling fluorescent protein (KFP): femtosecond studies and quantum modeling Laser Physics Letters. 8: 469-474. DOI: 10.1002/Lapl.201010145 |
0.395 |
|
| 2010 |
Konyukhov SS, Kupchenko IV, Moskovsky AA, Nemukhin AV, Akimov AV, Kolomeisky AB. Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces. Journal of Chemical Theory and Computation. 6: 2581-90. PMID 26616062 DOI: 10.1021/Ct100101Y |
0.345 |
|
| 2010 |
Kaliman I, Nemukhin A, Varfolomeev S. Free Energy Barriers for the N-Terminal Asparagine to Succinimide Conversion: Quantum Molecular Dynamics Simulations for the Fully Solvated Model. Journal of Chemical Theory and Computation. 6: 184-9. PMID 26614331 DOI: 10.1021/Ct900398A |
0.806 |
|
| 2010 |
Polyakov IV, Grigorenko BL, Epifanovsky EM, Krylov AI, Nemukhin AV. Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections. Journal of Chemical Theory and Computation. 6: 2377-87. PMID 26613493 DOI: 10.1021/Ct100227K |
0.703 |
|
| 2010 |
Khrenova MG, Nemukhin AV, Grigorenko BL, Krylov AI, Domratcheva TM. Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins. Journal of Chemical Theory and Computation. 6: 2293-302. PMID 26613487 DOI: 10.1021/Ct100179P |
0.71 |
|
| 2010 |
Topol I, Collins J, Nemukhin A. Modeling spectral tuning in monomeric teal fluorescent protein mTFP1. Biophysical Chemistry. 149: 78-82. PMID 20442006 DOI: 10.1016/J.Bpc.2010.04.002 |
0.415 |
|
| 2010 |
Lushchekina SV, Nemukhin AV, Morozov DI, Varfolomeev SD. Correlation between the substrate structure and the rate of acetylcholinesterase hydrolysis modeled with the combined quantum mechanical/molecular mechanical studies. Chemico-Biological Interactions. 187: 59-63. PMID 20398640 DOI: 10.1016/J.Cbi.2010.04.005 |
0.412 |
|
| 2010 |
Epifanovsky E, Polyakov I, Grigorenko B, Nemukhin A, Krylov AI. The effect of oxidation on the electronic structure of the green fluorescent protein chromophore. The Journal of Chemical Physics. 132: 115104. PMID 20331319 DOI: 10.1063/1.3336425 |
0.655 |
|
| 2010 |
Nemukhin AV, Shadrina MS, Grigorenko BL, Du X. Simulated 18O kinetic isotope effects in enzymatic hydrolysis of guanosine triphosphate. Biochemistry. Biokhimiia. 74: 1044-8. PMID 19916916 DOI: 10.1134/S0006297909090132 |
0.383 |
|
| 2010 |
Khrenova MG, Bochenkova AV, Nemukhin AV. Modeling reaction routes from rhodopsin to bathorhodopsin. Proteins. 78: 614-622. PMID 19787771 DOI: 10.1002/Prot.22590 |
0.467 |
|
| 2010 |
Nemukhin AV, Grigorenko BL, Polyakov IV, Morozov DI, Khrenova MG. Algorithms of the flexible effective fragment method used for modeling of transformations in enzyme active sites Moscow University Chemistry Bulletin. 65: 355-357. DOI: 10.3103/S0027131410060039 |
0.351 |
|
| 2010 |
Konyukhov SS, Artemov NN, Kaliman IA, Kupchenko IV, Nemukhin AV, Moskovskii AA. Diffusion of fullerene-based nanocars on the surface of a gold crystal Moscow University Chemistry Bulletin. 65: 219-220. DOI: 10.3103/S0027131410040012 |
0.75 |
|
| 2010 |
Collins JR, Topol IA, Savitsky AV, Nemukhin AV. Modeling structure and spectra of red fluorescent proteins Bios. 7576. DOI: 10.1117/12.840347 |
0.455 |
|
| 2010 |
Kupchenko IV, Moskovsky AA, Nemukhin AV, Kolomeisky AB. On the Mechanism of Carborane Diffusion on a Hydrated Silica Surface The Journal of Physical Chemistry C. 115: 108-111. DOI: 10.1021/Jp1077592 |
0.331 |
|
| 2010 |
Polyakov IV, Grigorenko BL, Epifanovsky EM, Krylov AI, Nemukhin AV. Potential energy landscape of the electronic states of the GFP chromophore in different protonation forms: Electronic transition energies and conical intersections Journal of Chemical Theory and Computation. 6: 2377-2387. DOI: 10.1021/ct100227k |
0.623 |
|
| 2010 |
Khrenova MG, Nemukhin AV, Grigorenko BL, Krylov AI, Domratcheva TM. Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins Journal of Chemical Theory and Computation. 6: 2293-2302. DOI: 10.1021/ct100179p |
0.629 |
|
| 2010 |
Lushchekina SV, Grigorenko BL, Morozov DI, Polyakov IV, Nemukhin AV, Varfolomeev SD. Modeling of the mechanism of hydrolysis of succinylcholine in the active site of native and modified (Asp70Gly) human butyrylcholinesterase Russian Chemical Bulletin. 59: 55-60. DOI: 10.1007/S11172-010-0044-0 |
0.405 |
|
| 2009 |
Polyakov I, Epifanovsky E, Grigorenko B, Krylov AI, Nemukhin A. Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water. Journal of Chemical Theory and Computation. 5: 1907-14. PMID 26610015 DOI: 10.1021/Ct9001448 |
0.721 |
|
| 2009 |
Epifanovsky E, Polyakov I, Grigorenko B, Nemukhin A, Krylov AI. Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase. Journal of Chemical Theory and Computation. 5: 1895-906. PMID 26610014 DOI: 10.1021/Ct900143J |
0.699 |
|
| 2009 |
Topol I, Collins J, Polyakov I, Grigorenko B, Nemukhin A. On photoabsorption of the neutral form of the green fluorescent protein chromophore. Biophysical Chemistry. 145: 1-6. PMID 19720446 DOI: 10.1016/J.Bpc.2009.08.002 |
0.412 |
|
| 2009 |
Rocha-Rinza T, Christiansen O, Rajput J, Gopalan A, Rahbek DB, Andersen LH, Bochenkova AV, Granovsky AA, Bravaya KB, Nemukhin AV, Christiansen KL, Nielsen MB. Gas phase absorption studies of photoactive yellow protein chromophore derivatives. The Journal of Physical Chemistry. A. 113: 9442-9. PMID 19642665 DOI: 10.1021/Jp904660W |
0.792 |
|
| 2009 |
Kaliman I, Grigorenko B, Shadrina M, Nemukhin A. Opening the Arg-Glu salt bridge in myosin: computational study. Physical Chemistry Chemical Physics : Pccp. 11: 4804-7. PMID 19506754 DOI: 10.1039/B900582J |
0.797 |
|
| 2009 |
Nemukhin AV, Kaliman IA, Moskovsky AA. Modeling negative ion defect migration through the gramicidin A channel. Journal of Molecular Modeling. 15: 1009-12. PMID 19198898 DOI: 10.1007/S00894-009-0463-8 |
0.785 |
|
| 2009 |
Nemukhin AV, Grigorenko BL, Savitsky AP. Computer Modeling of the Structure and Spectra of Fluorescent Proteins Acta Naturae. 1: 33-43. DOI: 10.32607/20758251-2009-1-2-33-43 |
0.43 |
|
| 2009 |
Lushchekina SV, Nemukhin AV, Morozov DI, Varfolomeev SD. Quantum chemical justification of the specificity of enzyme catalysis: Correlations between the rate of enzyme catalysis by acetylcholinesterase and substrate structure Doklady Physical Chemistry. 426: 98-100. DOI: 10.1134/S0012501609050054 |
0.301 |
|
| 2009 |
Feldman TB, Kholmurodov KT, Ostrovsky MA, Khrenova MG, Nemukhin AV. Studies on the conformational state of the chromophore group (11-cis-retinal) in rhodopsin by computer molecular simulation methods Biophysics. 54: 465-470. DOI: 10.1134/S0006350909040113 |
0.406 |
|
| 2009 |
Khriachtchev L, Domanskaya A, Marushkevich K, Räsänen M, Grigorenko B, Ermilov A, Andrijchenko N, Nemukhin A. Conformation-Dependent Chemical Reaction of Formic Acid with an Oxygen Atom The Journal of Physical Chemistry A. 113: 8143-8146. DOI: 10.1021/Jp903775K |
0.363 |
|
| 2009 |
Polyakov I, Epifanovsky E, Grigorenko B, Krylov AI, Nemukhin A. Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore: 2. Cis-trans isomerization in water Journal of Chemical Theory and Computation. 5: 1907-1914. DOI: 10.1021/ct9001448 |
0.645 |
|
| 2009 |
Epifanovsky E, Polyakov I, Grigorenko B, Nemukhin A, Krylov AI. Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic chromophore in the gas phase Journal of Chemical Theory and Computation. 5: 1895-1906. DOI: 10.1021/ct900143j |
0.643 |
|
| 2008 |
Akimov AV, Nemukhin AV, Moskovsky AA, Kolomeisky AB, Tour JM. Molecular Dynamics of Surface-Moving Thermally Driven Nanocars. Journal of Chemical Theory and Computation. 4: 652-6. PMID 26620940 DOI: 10.1021/Ct7002594 |
0.349 |
|
| 2008 |
Grigorenko BL, Shadrina MS, Topol IA, Collins JR, Nemukhin AV. Mechanism of the chemical step for the guanosine triphosphate (GTP) hydrolysis catalyzed by elongation factor Tu Biochimica Et Biophysica Acta. 1784: 1908-1917. PMID 18773979 DOI: 10.1016/J.Bbapap.2008.08.003 |
0.441 |
|
| 2008 |
Bravaya KB, Bochenkova AV, Granovsky AA, Savitsky AP, Nemukhin AV. Modeling photoabsorption of the asFP595 chromophore. The Journal of Physical Chemistry. A. 112: 8804-10. PMID 18729441 DOI: 10.1021/Jp804183W |
0.821 |
|
| 2008 |
Nemukhin AV, Lushchekina SV, Bochenkova AV, Golubeva AA, Varfolomeev SD. Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling. Journal of Molecular Modeling. 14: 409-16. PMID 18343962 DOI: 10.1007/S00894-008-0287-Y |
0.821 |
|
| 2008 |
Domratcheva T, Grigorenko BL, Schlichting I, Nemukhin AV. Molecular models predict light-induced glutamine tautomerization in BLUF photoreceptors. Biophysical Journal. 94: 3872-9. PMID 18263659 DOI: 10.1529/Biophysj.107.124172 |
0.362 |
|
| 2008 |
Shadrina MS, Grigorenko BL, Nemukhin AV. Structure of the enzyme-substrate complex for guanosine triphosphate hydrolysis by elongation factor EF-Tu: Comparison of quantum mechanics/molecular mechanics and molecular dynamics results Moscow University Chemistry Bulletin. 63: 321-323. DOI: 10.3103/S0027131408060035 |
0.432 |
|
| 2008 |
Kaliman IA, Moskovsky AA, Konyukhov SS, Nemukhin AV. Simulation of proton transport in the gramicidin A channel Moscow University Chemistry Bulletin. 63: 241-244. DOI: 10.3103/S0027131408050015 |
0.784 |
|
| 2008 |
Bravaya KB, Bochenkova AV, Granovskii AA, Nemukhin AV. Modeling of the structure and electronic spectra of green fluorescent protein chromophore Russian Journal of Physical Chemistry B. 2: 671-675. DOI: 10.1134/S1990793108050023 |
0.815 |
|
| 2008 |
Nemukhin AV, Grigorenko BL, Shadrina MS. Mechanisms of enzymatic hydrolysis of nucleoside triphosphates by quantum and molecular mechanics Russian Journal of General Chemistry. 78: 696-703. DOI: 10.1134/S1070363208040312 |
0.415 |
|
| 2008 |
Grigorenko BL, Nemukhin AV, Savitsky AP. Simulations on the kindling mechanism of the asFP595 fluorescent protein Proceedings of Spie. 6868: 686805. DOI: 10.1117/12.760963 |
0.457 |
|
| 2008 |
Nemukhin AV, Grigorenko BL, Bochenkova AV, Bravaya KB, Savitsky AP. Computational approaches in modeling spectra of biological chromophores Proceedings of Spie. 6868: 686804. DOI: 10.1117/12.760952 |
0.403 |
|
| 2008 |
Bochenkova AV, Khriachtchev L, Lignell A, Räsänen M, Lignell H, Granovsky AA, Nemukhin AV. Hindered rotation of HArF in solid argon: Infrared spectroscopy and a theoretical model Physical Review B. 77. DOI: 10.1103/Physrevb.77.094301 |
0.332 |
|
| 2008 |
Bravaya K, Grigorenko B, Nemukhin A, Zhu Y, Zhang J. Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives Journal of Molecular Structure: Theochem. 855: 40-44. DOI: 10.1016/J.Theochem.2008.01.010 |
0.792 |
|
| 2007 |
Golubeva AA, Nemukhin AV, Klippenstein SJ, Harding LB, Krylov AI. Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study. The Journal of Physical Chemistry. A. 111: 13264-71. PMID 18004832 DOI: 10.1021/Jp0764079 |
0.78 |
|
| 2007 |
Bravaya K, Bochenkova A, Granovsky A, Nemukhin A. An opsin shift in rhodopsin: retinal S0-S1 excitation in protein, in solution, and in the gas phase. Journal of the American Chemical Society. 129: 13035-42. PMID 17924622 DOI: 10.1021/Ja0732126 |
0.809 |
|
| 2007 |
Grigorenko BL, Rogov AV, Topol IA, Burt SK, Martinez HM, Nemukhin AV. Mechanism of the myosin catalyzed hydrolysis of ATP as rationalized by molecular modeling Proceedings of the National Academy of Sciences of the United States of America. 104: 7057-7061. PMID 17438284 DOI: 10.1073/Pnas.0701727104 |
0.426 |
|
| 2007 |
Rogacheva MV, Bochenkova AV, Kuznetsova SA, Saparbaev MK, Nemukhin AV. Impact of pyrophosphate and O-ethyl-substituted pyrophosphate groups on DNA structure. The Journal of Physical Chemistry. B. 111: 432-8. PMID 17214495 DOI: 10.1021/Jp065947N |
0.318 |
|
| 2007 |
Grigorenko BL, Nemukhin AV, Shadrina MS, Topol IA, Burt SK. Mechanisms of guanosine triphosphate hydrolysis by Ras and Ras-GAP proteins as rationalized by ab initio QM/MM simulations. Proteins. 66: 456-66. PMID 17094109 DOI: 10.1002/Prot.21228 |
0.385 |
|
| 2007 |
Grigorenko B, Savitsky A, Topol I, Burt S, Nemukhin A. Ground-state structures and vertical excitations for the kindling fluorescent protein asFP595. The Journal of Physical Chemistry. B. 110: 18635-40. PMID 16970493 DOI: 10.1021/jp060124j |
0.354 |
|
| 2007 |
Moskovskii AA, Kaliman IA, Akimov AV, Konyukhov SS, Grigorenko BL, Nemukhin AV. Implementation of a Molecular Dynamics Approach with Rigid Fragments to Simulation of Chemical Reactions in Biomolecular Systems Moscow University Chemistry Bulletin. 62: 177-179. DOI: 10.3103/S0027131407040013 |
0.806 |
|
| 2007 |
Rogov AV, Grigorenko BL, Bochenkova AV, Granovskii AA, Nemukhin AV. The role of magnesium in hydrolysis of triphosphates in water: Quantum mechanical/molecular mechanical modeling Moscow University Chemistry Bulletin. 62: 123-127. DOI: 10.3103/S0027131407030029 |
0.425 |
|
| 2007 |
Grigorenko BL, Nemukhin AV. Modeling trans-cis chromophore isomerization for the asFP595 kindling protein Proceedings of Spie. 6449. DOI: 10.1117/12.699356 |
0.478 |
|
| 2007 |
Nemukhin AV, Bochenkova AV, Bravaya KB, Granovsky AA. Accurate modeling of the S0-S1 photo-absorption in biological chromophores Proceedings of Spie. 6449. DOI: 10.1117/12.699351 |
0.399 |
|
| 2007 |
Nemukhin AV, Khriachtchev LY, Grigorenko BL, Bochenkova AV, Räsänen M. Investigation of matrix-isolated species: spectroscopy and molecular modelling Russian Chemical Reviews. 76: 1085-1092. DOI: 10.1070/Rc2007V076N12Abeh003732 |
0.34 |
|
| 2006 |
Bravaya K, Bochenkova A, Grigorenko B, Topol I, Burt S, Nemukhin A. Molecular Modeling the Reaction Mechanism of Serine-Carboxyl Peptidases. Journal of Chemical Theory and Computation. 2: 1168-75. PMID 26633073 DOI: 10.1021/Ct6000686 |
0.819 |
|
| 2006 |
Nemukhin AV, Topol IA, Burt SK. Electronic Excitations of the Chromophore from the Fluorescent Protein asFP595 in Solutions. Journal of Chemical Theory and Computation. 2: 292-9. PMID 26626517 DOI: 10.1021/Ct050243N |
0.412 |
|
| 2006 |
Topol IA, Nemukhin AV, Salnikow K, Cachau RE, Abashkin YG, Kasprzak KS, Burt SK. Quantum chemical modeling of reaction mechanism for 2-oxoglutarate dependent enzymes: effect of substitution of iron by nickel and cobalt. The Journal of Physical Chemistry. A. 110: 4223-8. PMID 16553373 DOI: 10.1021/Jp055633K |
0.324 |
|
| 2006 |
Grigorenko BL, Rogov AV, Nemukhin AV. Mechanism of triphosphate hydrolysis in aqueous solution: QM/MM simulations in water clusters. The Journal of Physical Chemistry. B. 110: 4407-12. PMID 16509742 DOI: 10.1021/Jp056395W |
0.443 |
|
| 2006 |
Bochenkova AV, Suhm MA, Granovsky AA, Nemukhin AV. Hybrid diatomics-in-molecules-based quantum mechanical/molecular mechanical approach applied to the modeling of structures and spectra of mixed molecular clusters Arn(HCl)m and Arn(HF)m. The Journal of Chemical Physics. 120: 3732-43. PMID 15268536 DOI: 10.1063/1.1642596 |
0.4 |
|
| 2006 |
Nemukhin AV, Gariev IA, Rogov AV, Varfolomeev SD. Serine hydrolase catalytic sites : geometry invariants and modeling catalytic activity Mendeleev Communications. 16: 290-292. DOI: 10.1070/Mc2006V016N06Abeh002418 |
0.373 |
|
| 2006 |
Grigorenko B, Savitsky A, Topol I, Burt S, Nemukhin A. Ground-State Structures and Vertical Excitations for the Kindling Fluorescent Protein asFP595 The Journal of Physical Chemistry B. 110: 18635-18640. DOI: 10.1021/Jp060124J |
0.433 |
|
| 2006 |
Grigorenko B, Savitsky A, Topol I, Burt S, Nemukhin A. trans and cis Chromophore structures in the kindling fluorescent protein asFP595 Chemical Physics Letters. 424: 184-188. DOI: 10.1016/J.Cplett.2006.04.055 |
0.417 |
|
| 2006 |
Moskovsky AA, Vanovschi VV, Konyukhov SS, Nemukhin AV. Implementation of the replica-exchange molecular dynamics method for rigid bodies International Journal of Quantum Chemistry. 106: 2208-2213. DOI: 10.1002/Qua.20940 |
0.765 |
|
| 2006 |
Nemukhin AV, Grigorenko BL, Topol IA, Burt SK. Modeling dioxygen binding to the non-heme iron-containing enzymes International Journal of Quantum Chemistry. 106: 2184-2190. DOI: 10.1002/Qua.20910 |
0.418 |
|
| 2005 |
Grigorenko BL, Nemukhin AV, Cachau RE, Topol IA, Burt SK. Computational study of a transition state analog of phosphoryl transfer in the Ras-RasGAP complex: AlF(x) versus MgF3-. Journal of Molecular Modeling. 11: 503-8. PMID 16052311 DOI: 10.1007/S00894-005-0259-4 |
0.385 |
|
| 2005 |
Grigorenko BL, Nemukhin AV, Topol IA, Cachau RE, Burt SK. QM/MM modeling the Ras-GAP catalyzed hydrolysis of guanosine triphosphate. Proteins. 60: 495-503. PMID 15906320 DOI: 10.1002/Prot.20472 |
0.417 |
|
| 2005 |
Dobrogorskaia-Mereau IAI, Nemukhin AV. Quantum chemical modeling of the reduction of cis‐diammineplatinum(IV) tetrachloride [Pt(NH3)2Cl4] by methyl thiolate anion Journal of Computational Chemistry. 26: 865-870. PMID 15825188 DOI: 10.1002/Jcc.20224 |
0.402 |
|
| 2005 |
Shabatina TI, Vlasov AV, Konyukhov SV, Ermilov AY, Nemukhin AV, Sergeev GB. Metastable Lanthanide Complex Formation and their Thermal Behavior in the Solid State with Alkylcyanobiphenyls Molecular Crystals and Liquid Crystals. 440: 317-324. DOI: 10.1080/15421400590958610 |
0.305 |
|
| 2005 |
Bochenkova A, Firsov D, Nemukhin A. Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon Chemical Physics Letters. 405: 165-171. DOI: 10.1016/J.Cplett.2005.02.028 |
0.346 |
|
| 2005 |
Nemukhin AV, Topol IA, Cachau RE, Burt SK. On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes Theoretical Chemistry Accounts. 115: 348-353. DOI: 10.1007/S00214-005-0047-3 |
0.334 |
|
| 2005 |
Nemukhin AV, Rogachev AY, Konyukhov SV, Bochenkova AV, Granovsky AA. QM/MM modeling of the structures and properties of the β-diketonate-based lanthanide complexes International Journal of Quantum Chemistry. 104: 203-213. DOI: 10.1002/Qua.20412 |
0.403 |
|
| 2004 |
Topol IA, Cachau RE, Nemukhin AV, Grigorenko BL, Burt SK. Quantum chemical modeling of the GTP hydrolysis by the RAS-GAP protein complex. Biochimica Et Biophysica Acta. 1700: 125-36. PMID 15210132 DOI: 10.1016/J.Bbapap.2004.04.007 |
0.431 |
|
| 2004 |
Nemukhin AV, Grigorenko BL, Topol IA, Burt SK. Flexible effective fragment QM/MM method: validation through the challenging tests. Journal of Computational Chemistry. 24: 1410-20. PMID 12868106 DOI: 10.1002/Jcc.10309 |
0.358 |
|
| 2004 |
Nemukhin AV, Grigorenko BL, Topol IA, Burt SK. QM/MM modeling of the glutathione–hydroxymethyl radical reaction in water Phys. Chem. Chem. Phys.. 6: 1031-1038. DOI: 10.1039/B311293D |
0.412 |
|
| 2004 |
Nemukhin AV, Grigorenko BL, Bochenkova AV, Kovba VM, Epifanovsky EM. Structures of the Peptide–Water Complexes Studied by the Hybrid Quantum Mechanical—Molecular Mechanical (QM/MM) Technique Structural Chemistry. 15: 3-9. DOI: 10.1023/B:Stuc.0000010463.49618.40 |
0.41 |
|
| 2004 |
Rogachev A, Kuzmina N, Nemukhin A. Theoretical modeling of the heterobimetallic complex [La(pta) 3Cu(salen)] and its precursors Journal of Alloys and Compounds. 374: 335-338. DOI: 10.1016/J.Jallcom.2003.11.110 |
0.301 |
|
| 2004 |
Nemukhin AV, Grigorenko BL, Rogov AV, Topol IA, Burt SK. Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 111: 36-48. DOI: 10.1007/S00214-003-0556-X |
0.431 |
|
| 2003 |
Nemukhin AV, Grigorenko BL, Topol IA, Burt SK. Quantum Chemical Simulations of the Proton Transfer in Water Wires Attached to Molecular Walls The Journal of Physical Chemistry B. 107: 2958-2965. DOI: 10.1021/Jp027283X |
0.479 |
|
| 2002 |
Nemukhin AV, Grigorenko BL, Khriachtchev L, Tanskanen H, Pettersson M, Räsänen M. Intermolecular complexes of HXeOH with water: stabilization and destabilization effects. Journal of the American Chemical Society. 124: 10706-11. PMID 12207525 DOI: 10.1021/Ja0266870 |
0.313 |
|
| 2002 |
TOPOL IA, NEMUKHIN AV, BURT SK. Quantum chemical modelling of reactivity and selectivity of 1, 2-dithiolanes towards retroviral and cellular zinc fingers Molecular Physics. 100: 791-797. DOI: 10.1080/00268970110096308 |
0.336 |
|
| 2002 |
Grigorenko BL, Nemukhin AV, Topol IA, Burt SK. Modeling of Biomolecular Systems with the Quantum Mechanical and Molecular Mechanical Method Based on the Effective Fragment Potential Technique: Proposal of Flexible Fragments The Journal of Physical Chemistry A. 106: 10663-10672. DOI: 10.1021/Jp026464W |
0.423 |
|
| 2002 |
Nemukhin AV, Topol IA, Grigorenko BL, Burt SK. On the Origin of Potential Barrier for the Reaction OH- + CO2 → HCO3- in Water: Studies by Using Continuum and Cluster Solvation Methods The Journal of Physical Chemistry B. 106: 1734-1740. DOI: 10.1021/Jp0141629 |
0.43 |
|
| 2002 |
Nemukhin AV, Grigorenko BL, Bochenkova AV, Topol IA, Burt SK. A QM/MM approach with effective fragment potentials applied to the dipeptide–water structures Journal of Molecular Structure: Theochem. 581: 167-175. DOI: 10.1016/S0166-1280(01)00755-2 |
0.419 |
|
| 2002 |
Nemukhin AV, Topol IA, Burt SK. Energy profiles for the rate-limiting stage of the serine protease prototype reaction International Journal of Quantum Chemistry. 88: 34-40. DOI: 10.1002/Qua.10076 |
0.433 |
|
| 2001 |
Klotzbücher WE, Petrukhina MA, Nemukhin AV, Ermilov AY, Grigorenko BL. Formation of mixed d- and f-block metal clusters in inert matrices: Comparison of the observed and theoretical optical spectra of AgHo Spectrochimica Acta - Part a: Molecular and Biomolecular Spectroscopy. 57: 1093-1101. PMID 11374569 DOI: 10.1016/S1386-1425(00)00426-1 |
0.565 |
|
| 2001 |
Polikarpov EV, Granovsky AA, Nemukhin AV. On the potential-energy surface of the Mg + CO2 (C2v) system Mendeleev Communications. 11: 150-151. DOI: 10.1070/Mc2001V011N04Abeh001436 |
0.331 |
|
| 2001 |
Topol IA, Nemukhin AV, Dobrogorskaya YI, Burt SK. Interactions of Azodicarbonamide (ADA) Species with the Model Zinc Finger Site: Theoretical Support of the Zinc Finger Domain Destruction in the HIV-1 Nucleocapsid Protein (NCp7) by ADA The Journal of Physical Chemistry B. 105: 11341-11350. DOI: 10.1021/Jp011734G |
0.325 |
|
| 2001 |
Firsov DA, Grigorenko BL, Nemukhin AV, Khriachtchev LY, Räsänen MO. Emission of SH radicals in solid krypton: mixed quantum-classical molecular dynamics simulations Chemical Physics Letters. 338: 317-322. DOI: 10.1016/S0009-2614(01)00246-9 |
0.398 |
|
| 2000 |
Nemukhin AV, Grigorenko BL, Skasyrskaya EY, Topol IA, Burt SK. A new hybrid approach for modeling reactions in molecular clusters: Application for the hydrogen bonded systems The Journal of Chemical Physics. 112: 513-521. DOI: 10.1063/1.480542 |
0.434 |
|
| 2000 |
Grigorenko BL, Nemukhin AV, Topol IA, Burt SK. Hydrogen bonding at the diatomics-in-molecules level: Water clusters The Journal of Chemical Physics. 113: 2638-2647. DOI: 10.1063/1.1303850 |
0.398 |
|
| 2000 |
Topol IA, Nemukhin AV, Chao M, Iyer LK, Tawa GJ, Burt SK. Quantum chemical studies of reactions of the cyclic disulfides with the zinc finger domains in the HIV-1 nucleocapsid protein (NCp7) Journal of the American Chemical Society. 122: 7087-7094. DOI: 10.1021/Ja000585X |
0.372 |
|
| 2000 |
Grigorenko B, Moskovsky A, Nemukhin A. An analysis of stationary points on the (HF) n potential surfaces ( n ≤6) predicted by the diatomics-in-ionic-systems model Journal of Molecular Structure: Theochem. 498: 47-60. DOI: 10.1016/S0166-1280(99)00211-0 |
0.329 |
|
| 1999 |
Grigorenko BL, Moskovsky AA, Nemukhin AV. Diatomics-in-ionic-systems and ab initio predictions for the stationary points on potential energy surfaces of the (HF)n clusters (n=3–6) The Journal of Chemical Physics. 111: 4442-4452. DOI: 10.1063/1.479738 |
0.407 |
|
| 1999 |
Buchachenko AA, Stepanov NF, Grigorenko BL, Nemukhin AV. ArHF vibrational predissociation dynamics using the diatomics-in-molecule potential energy surface The Journal of Chemical Physics. 111: 2470-2477. DOI: 10.1063/1.479524 |
0.674 |
|
| 1999 |
Moskovsky A, Nemukhin A. Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique Journal of Chemical Information and Computer Sciences. 39: 370-375. DOI: 10.1021/Ci9802169 |
0.379 |
|
| 1999 |
Firsov D, Granovsky A, Nemukhin A. Application of the vibrational self-consistent field and correlation techniques to the SH/D(Ã)⋯Rg (Rg=Ar,Kr) van der Waals complexes Chemical Physics. 244: 67-73. DOI: 10.1016/S0301-0104(99)00083-X |
0.331 |
|
| 1999 |
Nemukhin A, Grigorenko B, Granovsky A. Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SH⋯Kr complex Chemical Physics Letters. 301: 287-296. DOI: 10.1016/S0009-2614(99)00031-7 |
0.367 |
|
| 1998 |
Grigorenko BL, Nemukhin AV, Apkarian VA. Hydrogen bonding described through diatomics-in-ionic-systems: The HF dimer Journal of Chemical Physics. 108: 4413-4425. DOI: 10.1063/1.475881 |
0.34 |
|
| 1998 |
Grigorenko BL, Nemukhin AV, Apkarian VA. Towards quantitative diatomics-in-molecules model for the water molecule Chemical Physics. 232: 321-328. DOI: 10.1016/S0301-0104(98)00071-8 |
0.427 |
|
| 1998 |
Grigorenko B, Nemukhin A, Ozhegova N. MD–DIM simulations of the 3Πg(ion-pair)→3Πu(valence) red-shifted transitions of Cl2 in neon matrices Chemical Physics Letters. 296: 84-92. DOI: 10.1016/S0009-2614(98)01007-0 |
0.367 |
|
| 1997 |
Grigorenko BL, Nemukhin AV, Buchachenko AA, Stepanov NF, Umanskii SY. Diatomics-in-molecules description of the Rg–Hal2 rare gas–halogen van der Waals complexes with applications to He–Cl2 The Journal of Chemical Physics. 106: 4575-4588. DOI: 10.1063/1.473499 |
0.34 |
|
| 1997 |
Grigorenko BL, Nemukhin AV, Apkarian VA. 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 Chemical Physics. 219: 161-172. DOI: 10.1016/S0301-0104(97)00107-9 |
0.366 |
|
| 1997 |
Nemukhin A, Grigorenko B. Ab initio potential functions for the ionic states of OH Chemical Physics Letters. 276: 171-176. DOI: 10.1016/S0009-2614(97)00835-X |
0.34 |
|
| 1997 |
Grigorenko B, Nemukhin A. Modelling trapping sites of (HF)2 in argon clusters Chemical Physics Letters. 270: 103-107. DOI: 10.1016/S0009-2614(97)00343-6 |
0.354 |
|
| 1997 |
Nemukhin AV, Grigorenko BL, Ozhegova NV. Modeling the spectra of matrix-isolated molecules Journal of Structural Chemistry. 38: 207-211. DOI: 10.1007/Bf02762647 |
0.358 |
|
| 1997 |
Yukhnevich GV, Tarakanova EG, Nemukhin AV. Stretching vibrations and structure of (HF) n (n=4–8) clusters Russian Chemical Bulletin. 46: 414-422. DOI: 10.1007/Bf02495388 |
0.309 |
|
| 1996 |
Grigorenko BL, Nemukhin AV, Apkarian VA. Many‐body potentials and dynamics based on diatomics‐in‐molecules: Vibrational frequency shifts in ArnHF (n=1–12,62) clusters The Journal of Chemical Physics. 104: 5510-5516. DOI: 10.1063/1.471790 |
0.344 |
|
| 1996 |
Nemukhin A, Grigorenko B, Savin A. Theoretical vibrational spectrum of (HF)2 in argon matrices Chemical Physics Letters. 250: 226-231. DOI: 10.1016/0009-2614(96)00013-9 |
0.358 |
|
| 1995 |
Nemukhin A, Grigorenko B. Properties of the NBr molecule in argon clusters Chemical Physics Letters. 233: 627-631. DOI: 10.1016/0009-2614(94)01490-M |
0.374 |
|
| 1994 |
Nemukhin A. On the structure of the A1O2 dimer, A12O4 Journal of Molecular Structure: Theochem. 315: 225-227. DOI: 10.1016/0166-1280(94)03772-D |
0.309 |
|
| 1993 |
Nemukhin AV, Serebrennikov LV. The molecular spectra and structure of the oxides of boron and aluminium Russian Chemical Reviews. 62: 527-538. DOI: 10.1070/Rc1993V062N06Abeh000031 |
0.351 |
|
| 1992 |
Krylova A, Nemukhin A, Stepanov N. Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects Journal of Molecular Structure: Theochem. 262: 55-64. DOI: 10.1016/0166-1280(92)85097-5 |
0.324 |
|
| 1990 |
Buchachenko AA, Nemukhin AV, Stepanov NF. Dissociation energies of (Li2OH)? and (Li2OH)+ Journal of Structural Chemistry. 30: 990-993. DOI: 10.1007/Bf00752801 |
0.641 |
|
| 1985 |
Nemukhin A, Stepanov N, Pupyschev V. On the use of restricted CI for correlation energy calculations: Application to BH Chemical Physics Letters. 115: 241-244. DOI: 10.1016/0009-2614(85)80688-6 |
0.335 |
|
| 1985 |
Nemukhin AV, Stepanov NF. Importance of correlation in LiBO Theoretica Chimica Acta. 67: 287-292. DOI: 10.1007/Bf00529300 |
0.352 |
|
| 1983 |
Ljudkovski S, Nemukhin A, Stepanov N. Diatomics-in-molecules studies of the Li + H2O interaction Journal of Molecular Structure: Theochem. 104: 403-409. DOI: 10.1016/0166-1280(83)80188-2 |
0.344 |
|
| 1980 |
Zaitsevskii A, Nemukhin A, Stepanov N. DIM potential energy surfaces for excited states of H3 Molecular Physics. 41: 377-382. DOI: 10.1080/00268978000102831 |
0.686 |
|
| 1980 |
Nemukhin A, Stepanov N. Diatomics-in-molecules study of alkali hydroxides Journal of Molecular Structure. 67: 81-88. DOI: 10.1016/0022-2860(80)80352-8 |
0.329 |
|
| 1980 |
Zaitsevskii AV, Nemukhin AV, Stepanov NF. Possible generalization of the optimized diatomics-in molecules theory: Further studies of the diatomic state mixing parameter adjustment International Journal of Quantum Chemistry. 17: 679-687. DOI: 10.1002/Qua.560170409 |
0.652 |
|
| 1979 |
Nemukhin A, Stepanov N. On diatomic state mixing and treatment of overlap in the diatomics-in-molecules theory Chemical Physics Letters. 63: 396-400. DOI: 10.1016/0009-2614(79)87044-X |
0.326 |
|
| 1979 |
Nemukhin A, Stephanov N. Two-centre model potential energy calculations for the 2Σ and 2Π states of Li+2, Na+2, K+2, Rb+2 and Cs+2 Chemical Physics Letters. 60: 421-426. DOI: 10.1016/0009-2614(79)80602-8 |
0.325 |
|
| 1979 |
Nemukhin AV, Stepanov NF. Diatomics-in-molecules study of LiOH International Journal of Quantum Chemistry. 15: 49-56. DOI: 10.1002/Qua.560150106 |
0.362 |
|
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