Ilja V. Khavrutskii, Ph.D.
Affiliations: | Emory University, Atlanta, GA |
Area:
Theoretical ChemistryGoogle:
"Ilja Khavrutskii"Mean distance: 8.65 | S | N | B | C | P |
Parents
Sign in to add mentor| Keiji Morokuma | grad student | 2004 | Emory | |
| (Computational study of the oxygen-oxygen bond activation and hydrocarbon oxygenation reactions in the catalytic cycles of the non-heme diiron enzymes and chiral manganese(Salen) complexes.) | ||||
| Charles L. Brooks | post-doc | 2004-2007 | The Scripps Research Institute, La Jolla, CA | |
| (Developed Harmonic Fourier Beads Method) | ||||
| J. Andrew McCammon | post-doc | 2007-2009 | UCSD | |
| (Understanding of the Potassium Channel Selectivity) | ||||
Collaborators
Sign in to add collaborator| Susan Serota Taylor | collaborator | 2007-2009 | Department of Chemistry and Biochemistry, University of California San Diego | |
| (Protein Kinase A project) | ||||
BETA: Related publications
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Publications
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| Khavrutskii IV, Legler PM, Friedlander AM, et al. (2014) A reaction path study of the catalysis and inhibition of the Bacillus anthracis CapD γ-glutamyl transpeptidase. Biochemistry. 53: 6954-67 |
| Khavrutskii IV, Smith JB, Wallqvist A. (2013) Exploring chemical reaction mechanisms through harmonic Fourier beads path optimization. The Journal of Chemical Physics. 139: 165104 |
| Ripoll DR, Khavrutskii IV, Chaudhury S, et al. (2012) Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidase. Plos Computational Biology. 8: e1002665 |
| Hu X, Legler PM, Khavrutskii I, et al. (2012) Probing the donor and acceptor substrate specificity of the γ-glutamyl transpeptidase. Biochemistry. 51: 1199-212 |
| Cardellina JH, Vieira RC, Eccard V, et al. (2011) Separation of Betti Reaction Product Enantiomers: Absolute Configuration and Inhibition of Botulinum Neurotoxin A. Acs Medicinal Chemistry Letters. 2: 396-401 |
| Khavrutskii IV, Wallqvist A. (2011) Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange. Journal of Chemical Theory and Computation. 7: 3001-3011 |
| Khavrutskii IV, Wallqvist A. (2010) 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 |
| Khavrutskii IV, Grant B, Taylor SS, et al. (2009) 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 |
| Khavrutskii IV, Gorfe AA, Lu B, et al. (2009) 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 |
| Khavrutskii IV, Fajer M, McCammon JA. (2008) 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 |