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.
|
We work at the interface of physics, biology, and computer science; the research is a collective effort of our group members who have background in one or more of these fields. The funding comes from the NIH and the NSF.
Active Research Areas:
- Biomolecular Electrostatics
- Protein Dynamics
- DNA compaction and bending; Modeling of nucleosome dynamics
- Insights into the RNAi mechanism
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
Polys N., Kim S., Bowman D A.,
"Effects of Information Layout, Screen Size, and Field of View on User Performance in Information-Rich Virtual Environments",
Computer Animation and Virtual Worlds , vol. 18, no. 1, 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
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
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 |
|---|
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
