| Year |
Citation |
Score |
| 2014 |
Khavrutskii IV, Legler PM, Friedlander AM, Wallqvist A. A reaction path study of the catalysis and inhibition of the Bacillus anthracis CapD γ-glutamyl transpeptidase. Biochemistry. 53: 6954-67. PMID 25334088 DOI: 10.1021/Bi500623C |
0.322 |
|
| 2013 |
Khavrutskii IV, Smith JB, Wallqvist A. Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization. The Journal of Chemical Physics. 139: 165104. PMID 24182085 DOI: 10.1063/1.4826470 |
0.337 |
|
| 2012 |
Ripoll DR, Khavrutskii IV, Chaudhury S, Liu J, Kuschner RA, Wallqvist A, Reifman J. Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidase. Plos Computational Biology. 8: e1002665. PMID 22956900 DOI: 10.1371/Journal.Pcbi.1002665 |
0.316 |
|
| 2012 |
Hu X, Legler PM, Khavrutskii I, Scorpio A, Compton JR, Robertson KL, Friedlander AM, Wallqvist A. Probing the donor and acceptor substrate specificity of the γ-glutamyl transpeptidase. Biochemistry. 51: 1199-212. PMID 22257032 DOI: 10.1021/Bi200987B |
0.319 |
|
| 2011 |
Cardellina JH, Vieira RC, Eccard V, Skerry J, Montgomery V, Campbell Y, Roxas-Duncan V, Leister W, Leclair CA, Maloney DJ, Padula D, Pescitelli G, Khavrutskii I, Hu X, Wallqvist A, et al. Separation of Betti Reaction Product Enantiomers: Absolute Configuration and Inhibition of Botulinum Neurotoxin A. Acs Medicinal Chemistry Letters. 2: 396-401. PMID 22102940 DOI: 10.1021/Ml200028Z |
0.312 |
|
| 2011 |
Khavrutskii IV, Wallqvist A. Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange. Journal of Chemical Theory and Computation. 7: 3001-3011. PMID 22046108 DOI: 10.1021/Ct2003786 |
0.381 |
|
| 2010 |
Khavrutskii IV, Wallqvist A. Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange. Journal of Chemical Theory and Computation. 6: 3427-3441. PMID 21151738 DOI: 10.1021/Ct1003302 |
0.394 |
|
| 2009 |
Khavrutskii IV, Grant B, Taylor SS, McCammon JA. A transition path ensemble study reveals a linchpin role for Mg(2+) during rate-limiting ADP release from protein kinase A. Biochemistry. 48: 11532-45. PMID 19886670 DOI: 10.1021/Bi901475G |
0.518 |
|
| 2009 |
Khavrutskii IV, Gorfe AA, Lu B, McCammon JA. Free energy for the permeation of Na(+) and Cl(-) ions and their ion-pair through a zwitterionic dimyristoyl phosphatidylcholine lipid bilayer by umbrella integration with harmonic fourier beads. Journal of the American Chemical Society. 131: 1706-16. PMID 19146415 DOI: 10.1021/Ja8081704 |
0.396 |
|
| 2008 |
Khavrutskii IV, Fajer M, McCammon JA. Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting State. Journal of Chemical Theory and Computation. 4: 1541-1554. PMID 20357907 DOI: 10.1021/Ct800086S |
0.653 |
|
| 2008 |
Khavrutskii IV, Dzubiella J, McCammon JA. Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method. The Journal of Chemical Physics. 128: 044106. PMID 18247929 DOI: 10.1063/1.2825620 |
0.605 |
|
| 2007 |
Khavrutskii IV, McCammon JA. Generalized gradient-augmented harmonic Fourier beads method with multiple atomic and/or center-of-mass positional restraints. The Journal of Chemical Physics. 127: 124901. PMID 17902931 DOI: 10.1063/1.2771172 |
0.498 |
|
| 2007 |
Khavrutskii IV, Price DJ, Lee J, Brooks CL. Conformational change of the methionine 20 loop of Escherichia coli dihydrofolate reductase modulates pKa of the bound dihydrofolate. Protein Science : a Publication of the Protein Society. 16: 1087-100. PMID 17473015 DOI: 10.1110/Ps.062724307 |
0.608 |
|
| 2006 |
Khavrutskii IV, Arora K, Brooks CL. Harmonic Fourier beads method for studying rare events on rugged energy surfaces. The Journal of Chemical Physics. 125: 174108. PMID 17100430 DOI: 10.1063/1.2363379 |
0.513 |
|
| 2006 |
Khavrutskii IV, Byrd RH, Brooks CL. A line integral reaction path approximation for large systems via nonlinear constrained optimization: application to alanine dipeptide and the beta hairpin of protein G. The Journal of Chemical Physics. 124: 194903. PMID 16729840 DOI: 10.1063/1.2194544 |
0.506 |
|
| 2006 |
Kwiecien RA, Khavrutskii IV, Musaev DG, Morokuma K, Banerjee R, Paneth P. Computational insights into the mechanism of radical generation in B12-dependent methylmalonyl-CoA mutase. Journal of the American Chemical Society. 128: 1287-92. PMID 16433547 DOI: 10.1021/Ja056333J |
0.482 |
|
| 2005 |
Khavrutskii IV, Musaev DG, Morokuma K. Cooperative pull and push effects on the O-O bond cleavage in acylperoxo complexes of [(Salen)MnIIIL]: ensuring formation of manganese(V) oxo species. Inorganic Chemistry. 44: 306-15. PMID 15651877 DOI: 10.1021/Ic0490122 |
0.435 |
|
| 2004 |
Khavrutskii IV, Musaev DG, Morokuma K. Epoxidation of unfunctionalized olefins by Mn(salen) catalyst using organic peracids as oxygen source: a theoretical study. Proceedings of the National Academy of Sciences of the United States of America. 101: 5743-8. PMID 15069195 DOI: 10.1073/Pnas.0307082101 |
0.461 |
|
| 2004 |
Khavrutskii IV, Rahim RR, Musaev DG, Morokuma K. Axial Ligand and Solvent Effects on the O−O Bond Activation in Acylperoxo Complexes of [(Salen)MnIIIL]: MnIVversus MnVOxo Species The Journal of Physical Chemistry B. 108: 3845-3854. DOI: 10.1021/Jp0496912 |
0.437 |
|
| 2004 |
Prabhakar R, Musaev DG, Khavrutskii IV, Morokuma K. Does the active site of mammalian glutathione peroxidase (GPx) contain water molecules? An ONIOM study Journal of Physical Chemistry B. 108: 12643-12645. DOI: 10.1021/Jp047303Q |
0.431 |
|
| 2004 |
Hoffmann M, Khavrutskii IV, Musaev DG, Morokuma K. Protein effects on the O 2 binding to the active site of the methane monooxygenase: ONIOM studies International Journal of Quantum Chemistry. 99: 972-980. DOI: 10.1002/Qua.20141 |
0.445 |
|
| 2003 |
Khavrutskii IV, Musaev DG, Morokuma K. Insights into the structure and reactivity of acylperoxo complexes in the Kochi-Jacobsen-Katsuki catalytic system. A density functional study. Journal of the American Chemical Society. 125: 13879-89. PMID 14599228 DOI: 10.1021/Ja0343656 |
0.436 |
|
| 2003 |
Khavrutskii IV, Musaev DG, Morokuma K. Structure, stability, and electronic and NMR properties of various oxo- and nitrido-derivatives of [L(Salen)Mn(III)]+, where L = none and imidazole. A density functional study. Inorganic Chemistry. 42: 2606-21. PMID 12691568 DOI: 10.1021/Ic026094Q |
0.483 |
|
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