Director

Dr. Furlani serves as Interim Associate Vice President for Information Technology (CIO) and as Director of the University at Buffalo's Center for Computational Research, a leading academic supercomputing and visualization facility. As Director of CCR, Dr. Thomas Furlani, whose Ph.D. is in Computational Chemistry, manages the day-to-day operations of the center as well as oversees its research activities, especially in the Life Sciences. CCR is a leading academic supercomputing and visualization center that maintains an extensive array of computing resources, including a 7000 core Linux cluster and GPU based cluster.   The total aggregate compute capacity of the center is more than 100 Tflop/s.   One of the primary focuses of CCR is to support the newly established New York State Center of Excellence in Bioinformatics and Life Sciences, which is comprised of UB, the Roswell Park Cancer Institute, and the Hauptman-Woodward Medical Research Institute. Dr. Furlani is very actively involved in this effort both in terms of building and maintaining the computational resources necessary to support the research activities of the Center of Excellence as well as serving as a principal investigator on research projects in this area, particularly in the development and application of combined quantum mechanical and molecular mechanical methods to study large molecules of biological interest. CCR, through Dr. Furlani's oversight, provides several layers of support for the life sciences/bioinformatics initiatives, including access to specialized hardware and software to facilitate research, the development of customized software/databases to support data analysis (ex, REDFly), individual and group training on software packages supported by CCR, and collaboration with CCR staff to facilitate research and for proposal development.

A National Science Foundation Pre-doctoral Fellow, Dr. Furlani has more than 20 years experience in research computing and visualization, including high-performance computing, scientific visualization, computational chemistry, and grid computing. In addition to supporting research, Education and Outreach has been an important component of CCR's mission since its inception, with on-going K-12, undergraduate and graduate level programs. In terms of K-12 outreach, CCR each year runs the Eric Pitman Annual Summer Workshop in Computational Science. Every summer, high school sophomores, juniors, and seniors spend two weeks learning computer programming and its application to problems in chemistry, visualization, and most recently bioinformatics. Based on the success of CCR's summer workshops and desire to have a broader impact on science and math education at the high school level in WNY, Furlani, in collaboration with Dr. Bruce Pitman has developed a "Next Generation Scientists: Training for Students and Teachers" program, the goal of which is to provide HS teachers with many useful, self-contained modules in computational science that HS teachers can readily incorporate into their curriculum (http://www.ccr.buffalo.edu/display/nextgen/Welcome).

Relevant Accomplishments:

• Member of the Governing Board for NYSGrid, the NY State Cyberinfrastructure Initiative,
• Founding Member of the National Transportation Research Board (TRB) Visualization in Transportation Committee (ABJ95),
• NSF Panel Review, Strategic Technologies for Cyberinfrastructure (STCI), April 2007,
• DOE SciDAC Panel Review, Scientific Discovery through Advanced Computing Peer Review, April 2006
• NIH Panel Review, High Performance Computing Infrastructure, Jan 2006,
• Session Chair, TRB International Visualization in Transportation Symposium, Oct 2006,
• Session Chair - National Transportation Board Annual Conference, Washington, DC: 2004,
• Member - TRB Subcommittee on Visualization: 2001-2006.

Research Interests

Development of metrics and auditing framework for high performance computing systems.

Our research interests lie in the development of a software framework that can be utilized by high performance computing centers, including those supported by the NSF TeraGrid and follow-on XSEDE program, to provide metrics regarding resource utilization, resource performance, and the center's impact in terms of scholarship and research. The role-based auditing framework is designed to meet the following objectives: (1) provide the user community with an easy to use tool to oversee their allocations and optimize their use of resources, (2) provide staff with a diagnostic tool to monitor and tune resource performance for the benefit of the users, (3) provide senior management with a tool to easily monitor utilization, user base, and performance of resources, and (4) help ensure that the resources are effectively enabling research and scholarship. A preliminary open source package, UBMoD (UB Metrics on Demand), has been used successfully at CCR for several years and is available for download at http://ubmod.sourceforge.net/.//

Research on the application of Green Technologies to reduce HPC center operational costs.

Our research interests lie in the implementation of state-of-the-art green technologies to reduce operational costs in high performance computing centers. An initial phase (CCR Green IT) focuses on server efficiencies while subsequent phases are focused on more efficient cooling technologies as well as a implementation of a data center monitoring system to dynamically control the data center environment to optimize energy efficiency.

Molecular electronic structure theory, algorithms for parallel computers, molecular cluster chemistry.

Our research interests are in the development and application of computational methods which can be utilized to study structure and reactivity in molecular systems. Areas of interest are as follows:

• The application of combined quantum mechanical and molecular mechanical (QM/MM) methods to study large molecules of biological interest such as proteins. The goal of these calculations is to better understand the mechanism by which complex molecular systems such as proteins operate. This computational work helps experimental scientists to solve important problems in diverse areas of biochemistry such as biological activity of protein active sites, interaction between proteins and DNA, drug metabolism in proteins, and drug discovery related to cancer treatment. The combined QM/MM calculations are extremely demanding both from a computational standpoint and from a technological standpoint. Dr. Furlani's research group has made significant contributions to the field by carrying out combined QM/MM simulations on ever more challenging and important biochemical systems, such as cytochrome P450, myoglobin, soluable guanylate cylase, vitaimin B12, bacteriorhodopsin, and DNA. This work is carried out in collaboration with Dr. Jing Kong from Q-Chem.

• The development of parallel algorithms for distributed and shared memory parallel computers which can be used to solve Grand Challenge class problems in computational chemistry. Thus far this research has been directed toward the development of Hartree-Fock and DFT based codes for high performance computers, including large linux clusters. This work is carried out in close collaboration with Q-Chem, Inc., a Pittsburgh based company, which develops and markets the commercial electronic structure program, Q-Chem.

• Quantum mechanical study of the reactions occurring within gas-phase molecular clusters. By concentrating on the chemistry within these cluster systems, it is possible to learn how the behavior of the system changes from that of a gas-phase bimolecular ion-molecule reaction to a typical chemical process within solution. Thus, the study of reactive processes in clusters may be used as a conceptual bridge between the gas-phase "bimolecular" world and the "solvated multimolecular" world of chemical reactions in solution. This work is carried out in collaboration with Professor James Garvey in the Department of Chemistry.

List of selected publications

• S. J. Guercio, A. E. Bruno, M. D. Jones, and T. R. Furlani, Implementing Green Technologies and Practices in a High Performance Computing Center, submitted to IGCC'12, June 2012, San Jose CA USA.

• T. R. Furlani, M. D. Jones, S. M. Gallo, A. E. Bruno, C.-D. Lu, A. Ghadersohi, R. J. Gentner, A. Patra, R. L. DeLeon, G. von Lazewski, L. Wang and A. Zimmerman, Performance Metrics and Auditing Framework Using Applications Kernels for High Performance Computer Systems. submitted Concurrency and Computation: Practice and Experience (2012).

• C.-D. Lu, M. D. Jones, T. R. Furlani, Automatically Mining Program Build Information via Signature Matching. submitted TeraGrid 11 Workshop, Salt Lake City, UT, July 18-21, (2011).

• F. Liu, Z. Gan, Y. Shao, C. Hsu, A. Dreuw, M. Head-Gordon, B. T. Miller, B. R. Brooks, J. Yu, T. R. Furlani and J. Kong, A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation. Journal of Molecular Physics, 108, 2791-2800 (2010).

• L. Wang , G. von Laszewski, J. Dayal and T. R. Furlani, Thermal Aware Workload Scheduling with BackFilling for Green Data Centers., IEEE IPCCC (2009).

• L. Wang, G. von Laszewski, J. Dayal, X. He, A. J. Younge and T. R. Furlani, Towards Thermal Aware Workload Scheduling in a Data Center. Accepted by the 10th International Symposium on Pervasive Systems. (i-SPAN'09), Algorithms and Networks, Taiwan, Dec. 14-16 (2009).

• C.T. Chiang, K. S. Shores, M. Freindorf, T. R. Furlani, R. L. DeLeon, J. F. Garvey Size-Restricted Proton Transfer within Toluene-Methanol Cluster Ions. J. Phys. Chem. A, 112, 11559 (2008)

• J. Kong, Z. Gan, E. Proynov, M. Freindorf, T. R. Furlani, Efficient Computation of the Dispersion Interaction with Density Functional Theory. Phys. Rev. A 79, 042510 (2009).

• M. Freindorf, Y. Shao, J. Kong, T.R. Furlani, Combined QM/MM Calculations of Active-Site Vibrations in Binding Process of P450cam to Putidaredoxin. Accepted in J. Inorg. Biochem. (2007).

• M. Freindorf, Y. Shao, J. Kong, T.R. Furlani, Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein, Toward Petascale Level of Protein Calculations. Proceedings of the 7th International Conference on Bioinformatics and Bioengineering, Harvard Medical School, Boston, MA, USA, 614 (2007), PDF.

• C.-T. Chiang, M. Freindorf, T.R. Furlani, R.L. DeLeon, J.P. Richard, J.F. Garvey, Enhancement of a Lewis Acid-Base Interaction via Solvation: Ammonia Molecules and the Benzene Radical Cation. J. Phys. Chem. A. 111, 6068 (2007), PDF.

• M. Freindorf, Y. Shao, J. Kong, T.R. Furlani, Combined QM/MM Studies of Binding Effect of Cytochrome p450cam to Putidaredoxin. Proceedings of the 2006 International Conference on Bioinformatics and Computational Biology, Las Vegas, NV, USA, 391 (2006), PDF.

• Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M., Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Advances in methods and algorithms in a modern quantum chemistry program package, Phys. Chem. Chem. Phys., 8, 3172 - 3191 (2006) PDF.

• M. Freindorf, Y. Shao, J. Kong, T.R. Furlani, A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of FeCO Vibrations in Carbonmonoxy Myoglobin. Chem. Phys. Letters. 419, 563 (2006), PDF.

• D.N. Shin, M. Freindorf, T.R. Furlani, R.L. DeLeon, J.F. Garvey Nitrosamide, (H2NNO), Formation within [ (NO)m(NH3)n ]+ Clusters: Theory & Experiment. I. J. Mass Spectrum. 255-256, 28 (2006), PDF.

• M. Freindorf, Y. Shao, T.R. Furlani, J. Kong, Lennard-Jones parameters for combined QM/MM method using B3LYP/6-31+G*/AMBER potential J. Comput. Chem. 26, 1270 (2005), PDF.

• T.R. Furlani, J. Kong, and P.M.W. Gill, Parallelization of SCF calculations within Q-Chem", invited paper in special issue of Computer Physics Communications, 128, 170-177 (2000) PDF.

• Kong, Jing; White, Christopher A.; Krylov, Anna I.; Sherrill, David; Adamson, Ross D.; Furlani, Thomas R.; Lee, Michael S.; Lee, Aaron M.; Gwaltney, Steven R.; Adams, Terry R.; Ochsenfeld, Christian; Gilbert, Andrew T. B.; Kedziora, Gary S.; Rassolov, Vitaly A.; Maurice, David R.; Nair, Nikhil; Shao, Yihan; Besley, Nicholas A.; Maslen, Paul E.; Dombroski, Jeremy P.; Daschel, Holger; Zhang, Weimin; Korambath, Prakashan P.; Baker, Jon; Byrd, Edward F. C.; Van Voorhis, Troy; Oumi, Manabu; Hirata, So; Hsu, Chao-Ping; Ishikawa, Naoto; Florian, Jan; Warshel, Arieh; Johnson, Benny G.; Gill, Peter M. W.; Head-Gordon, Martin; Pople, John A. Q-Chem 2.0: a high-performance ab initio electronic structure program package. Journal of Computational Chemistry, 21(16), 1532-1548 (2000), PDF.

• T.R. Furlani and H.F. King, A parallel direct SCF method for large molecular systems, in Quantum Mechanical Simulation Methods for Studying Biological Systems, Ed. D. Biscout and M. Field, (Springer, France, 1996), pp. 271-274.

• T.R. Furlani and H.F. King, Implementation of a parallel direct SCF algorithm on distributed memory computers, J. Comp. Chem., 16, 91-104 (1995).