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alexey's picture

Alexey V Onufriev

Associate Professor

Office: 2160C Torgersen
Email: alexey@vt.edu
Phone: (540) 231-4237
Website: http://people.cs.vt.edu/~onufriev/
Office Hours: by appointment
  • About
  • Labs
  • Publications
  • Courses
  • Grants
 
Research Interests
  • Computational Biology and Bioinformatics
  • Scientific Computing

Alexey Onufriev is an associate  professor in the Department of Computer Science at Virginia Tech. He also holds affiliate appointments in the Department of Physics and the GBCB (genetics, bioinformatics and computational biology) graduate program.

Alexey's research group develops and uses computational methods to understand dynamics and function of large biomolecular systems such as proteins, DNA, and their complexes. Alexey received his Ph.D. in Physics from Brown University.

lab - CMGS

Sequence Analysis and Gene Silencing

URL: https://bioinformatics.cs.vt.edu/cmgs/CMGSDB/
Contact: Lenwood Heath

This laboratory houses the Computational Modeling of Gene Silencing (CMGS) project. This project is constructing computational models of the gene silencing phenomenon for the microscopic worm Caenorhabditis elegans. One product of the project is a comprehensive database of information about gene silencing in C. elegans, CMGSDB. Data mining techniques play a large role in the computational modeling. This laboratory also features research in biological sequence analysis. One topic in that area is genomic signatures, mathematical structures that can be computed from genomic sequences and used to identify the original organism.

lab - Structural Bioinformatics and Computational Molecular Biophysics

Structural Bioinformatics and Computational Molecular Biophysics

Contact: Alexey Onufriev

Our group uses computational methods to understand dynamics and function of large biomolecular systems such as proteins, DNA, and their complexes. Some of these methods are being developed in our lab. The computations are often performed on supercomputers such as VT's System-X.


 

2008
Anandakrishnan R., Onufriev A., "Analysis of basic clustering algorithms for nu- merical estimation of statistical averages in biomolecules", J. Comp. Biol., vol. 15, pp. 165–18, 2008. Tagged BibTex xml
Ruscio J.Z., Kumar D., Shukla M., Prisant M.G., Murali T M., Onufriev A., Atomic level computational identification of ligand migration pathways between solvent and binding site in myoglobin, , (in press ), 2008. Tagged BibTex xml
Onufriev A., "Implicit Solvent Models inMolecular Dynamics Simulations", Annual Review of Computational Chemistry, 2008. Tagged BibTex xml
2007
Mongan J., Svrcek-Seiler A., Onufriev A., "Analysis of integral expressions for effective Born radii", J. Chem. Phys., vol. 127, 2007. Tagged BibTex xml
Mongan J., Simmerling C., McCammon J A., Case D A., Onufriev A., "Generalized Born Model with a Simple, Robust Molecular Volume Correction", J. Chem. Theory and Comput, vol. 3, pp. 156-169, 2007. Tagged BibTex xml
Saha N., Watson L T., Kafadar K., Ramakrishnan N., Onufriev A., Mane S P., Vasquez-Robinet C., "Validation and estimation of parameters for a general probabilistic model of the PCR process", J. Comp. Biol., vol. 14, pp. 102–117, 2007. Tagged BibTex xml
Fenley A.T., Gordon J.C., Onufriev A., "An Analytical Approach to Computing Biomolecular Electrostatic Potential", J. Chem. Phys, 2007. Tagged BibTex xml
2006
Ruscio J Z., Onufriev A., "A computational study of nucleosomal DNA flexibility", Bio- phys J , vol. 91, pp. 4121-4132, 2006. Tagged BibTex xml
Saha N., Watson L T., Kafadar K., Onufriev A., Ramakrishnan N., Vasquez-Robinet C., Watkinson J., "A general probabilistic model of the PCR process", Appl. Math. Comput, vol. 182 , pp. 232–243, 2006. Tagged BibTex xml
Sigalov G., Fenley A., Onufriev A., "Analytical Linearized Poisson–Boltzmann Ap- proach: Beyond the Generalized Born Approximation", J. Chem. Phys., vol. 124, 2006. Tagged BibTex xml
Myers J., Grothaus G., Onufriev A., "A simple, robust approach to calculat- ing partition function of protonation microstates in biomolecules.", Proteins: Structure, Function, and Bioinformatics, vol. 63, pp. 928 - 938 , 2006. Tagged BibTex xml
2005
John C. Gordon, Myers J.B., Folta T., Shoja V., Heath L.S., Onufriev A., "H++: A Server for Estimating pK(a)s and Adding Missing Hydrogens to Macromolecules", Nucleic Acids Research , vol. 33, no. 2, pp. pp. W368-W371, 2005. Tagged BibTex xml
Case D A., Darden T., Cheatham T., Gohlke H., Merz K., Onufriev A., Luo R., Woods R., "The Amber Bio-molecular Simulation Programs", Journal of Computational Chemistry , vol. 26, pp. 1668-1688, 2005. Tagged BibTex xml
Sigalov G., Scheffel P., Onufriev A., "Incorporating various dielectric environments into the generalized Born model", J. Chem. Phys., vol. 122, 2005. Tagged BibTex xml
Onufriev A., Ullmann G M., "Decomposing Complex Ligand Binding into Simple Com- ponents: Connections between Microscopic and Macroscopic models.", J. Phys. Chem. , vol. 108, pp. 11157–11169, 2005. Tagged BibTex xml
2004
Onufriev A., Bashford D., Case D A., "Exploring protein native states and large-scale conformational changes with a modified Generalized Born model", Proteins, vol. 55, pp. 383-394, 2004. Tagged BibTex xml
Feig M., Onufriev A., Lee M S., Im W., Case D A., Brooks. C L., "Performance Comparison of Generalized Born and Poisson Methods in the Calculation of Electrostatic Solvation Energies for Protein Structures", Journal of Computational Chemistry , vol. 468, pp. 96–111, 2004. Tagged BibTex xml
2003
Allawi H T., Kaiser M W., Onufriev A., Ma W., Brogaard A E., Case D A., Neri B P., Lyamichev V I., "Modeling of Flap Endonuclease Interactions with DNA Substrate.", Journal of Molecular Biology, vol. 328, pp. 537–554, 2003. Tagged BibTex xml
Onufriev A., Case D A., Bashford D., "Structural details, pathways, and energetics of unfolding apomyoglobin", Journal of Molecular Biology, vol. 325, pp. 555–567, 2003. Tagged BibTex xml
Onufriev A., Smondyrev A., Bashford D., "Proton Affinity Changes Driving Uni- directional Proton Transport in the Bacteriorhodopsin Photocycle", Journal of Molecular Biology , vol. 232, pp. 1183–1193, 2003. Tagged BibTex xml
2002
Onufriev A., Bashford D., Case D A., "The Generalized Born Approximation: The Importance of Being Perfect", Journal of Computational Chemistry , vol. 23, 2002. Tagged BibTex xml
2001
Onufriev A., Case D A., Ullmann G M., "A Novel View of pH Titration in Biomolecules.", Biochemistry , vol. 40, 2001. Tagged BibTex xml
2000
Onufriev A., Case D A., Bashford D., "A Modification of the Generalized Born Model Suitable for Macromolecules", Journal of Physical Chemistry B , vol. 104, 2000. Tagged BibTex xml
1999
Onufriev A., Marston J B., "Enlarged Symmetry and Coherence in Arrays of Quan- tum Dots.", Phys. Rev. B, vol. 59, 1999. Tagged BibTex xml
1996
Onufriev A., Marston J B., "Memory Loss and Auger Processes in a Many-Body Theory of Charge Transfer", Phys. Rev. B., vol. 53, 1996. Tagged BibTex xml
1993
Onufriev A., Chernavskii D S., "ATP Synthesis By Free and Membrane-Bound H+-ATPase of the Chloroplasts in Conditions of a pH shift", Biophysics, vol. 38, no. 1005, 1993. Tagged BibTex xml

2000 Level Courses

  • CS2104: Problem Solving in Computer Science
  • CS2204: UNIX

3000 Level Courses

  • CS/Math3414: Numerical Methods
  • CS3824: Introduction to Computational Biology and Bioinformatics

5000 Level Courses

  • GBCB5874: Problem Solving in GBCB

Analytical Electrostatics: Methods and Biological Applications

Granting Institution: National Institute of General Medical Sciences
Amount:

Computational Models for Gene Silencing: Elucidating A Pervasive Biological Defense

Granting Institution: National Science Foundation
Amount: $1,267,410

Contribution of Nonlinear effects into DNA structural transformations and Mechanical Properties

Granting Institution: Civilian Research and Development Foundation
Amount: $30,000

Novel tools to understand the role of ions in nucleic acid structure and function

Granting Institution: National Institutes of Health
Amount: $433, 580

 
 
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