Russ Miller
UB Distinguished Professor

Dept of Computer Science & Engineering
State University of New York at Buffalo

1997 Media Coverage

• Fall, 1997 An article in Impact entitled "Computer Software Developed at HWI Plays Major Role in Drug Development" has a nice picture of Drs. Herbert A. Hauptman and Russ Miller. The article discusses rational drug design, the fundamentals of x-ray crystallography and the team of Miller, Hauptman, and Dr. Charles M. Weeks, who have created the Shake-and-Bake program that has been used to solve the "antibiotic of last resort" vancomycin. The article states that the life-saving implications of this research cannot be overstated. It also states that the Shake-and-Bake program has been placed on the Web, where it is free to academic institutions and non-profit organizations.
• September 18, 1997: An article in the Reporter entitled "Miller to lecture on software that can aid fight on deadly bacteria" states that Dr. Russ Miller will give a public lecture on the Shake-and-Bake method of structure determination. it also mentions that he has appointments in the Department of Computer Science and is senior research scientist at the Hauptman-Woodward Medical Research Institute.
• September 16, 1997: An article in the Buffalo News states that a computer program developed at a Buffalo medical research institute and university may help doctors go one step beyond the "drug of last resort." The program has allowed scientists to pinpoint the molecular structure of an extremely complicated and powerful antibiotic, raising hopes that even better forms can be designed. Success comes just as the Centers for Disease Control and Prevention reports the first U.S. cases involving a strain of bacteria resistant to vancomycin, the only antibiotic effective against some life-threatening infections. The team used a computer software program called SnB, or "shake and bake," developed at the University at Buffalo and the Hauptman-Woodward Medical Research Institute (HWI), including Dr. Russ Miller, who is a professor of computer science at SUNY-Buffalo and senior research scientist at HWI. Miller stated that "there just aren't any other methods that could have solved this structure." The Buffalo team's computer software took about a month to deliver a precise mapping of the 400 atoms in vancomycin, a drug isolated from soil microorganisms. That's far longer than the hours or days SnB usually spends on a complex molecule, but the Pennsylvania team wasn't complaining. Eight months of computer time with other methods already had failed to turn up an answer, and the SnB program does most of its work without any needed human intervention. Miller said the SnB program, based on an idea Nobel laureate institute president Herbert Hauptman gleaned from an 18th century mathematical principle formulated by mathematician Carl Friedrich Gaus to study asteroid orbits, has been "wildly successful." The Buffalo team developed the program on massively parallel computers, and has refined it. A second version, faster than the original and using a graphical interface, is about to be released.
• Summer, 1997: An article in FNSM Focus mentions that Dr. Russ Miller is co-author (with Q.F. Stout) of the book Parallel Algorithms for Regular Architectures, published by The MIT Press. It also states that Dr. Miller was an invited speaker at the NATO School of Direct Methods for Solving Macromolecular Structures.
• September 4, 1997: The front page article in the Reporter, entitled "Software helps unravel structure of drug: fighting drug-resistant bacteria" states that the SnB software package was used to solve the structure of vancomycin, the antibiotic of last resort. Dr. Russ Miller, a co-developer of the procedure and chief architect of the parallel implementation of the code, is quoted as saying that "there just aren't any other methods that could have solved this structure." The article describes the collaboration with scientists at the University of Pennsylvania School of Medicine and the Hauptman-Woodward Medical Research Institute.
• May 8, 1997: An article in the Reporter states that Dr. Russ Miller presented a talk entitled "Molecular Structure Determination" at Penn State University, Kent State University, and will be presenting a related talk at the NATO School on Direct Methods for Solving Macromolecular Structures in Italy later this year. It also states that with is colleague from the Hauptman-Woodward Medical Research Institute, Dr. Charles M. Weeks, he will be presenting a workshop/tutorial at the Italy meeting.
• Winter, 1997 An article appears in "Forefronts," a publication by the Cornell Theory Center, entitled "Crystal Structure Determination." This lengthy article discusses recent investigations in Buffalo by the Shake-and-Bake research team. The article describes a recent successful application of the SnB program to a 600 non-H atom structure. The article mentions that the program comes with built-in default parameters making it easy for the researcher to use as something of a black box. It also mentions that UCLA researchers have used SnB to solve a very important 303 non-H atom structure, which was obtained in several days on a network of DEC workstations. It also mentions that a group at the University of Toronto has used the program to determine a previously unknown 460 non-H atom structure. The article concludes with some recent successes obtained in Buffalo and a description and figure of the histogram that SnB provides base on the final minimal function values, which enables researchers to determine at what point SnB has likely determined a solution.