Carlos Simmerling is a full

professor Professor (commonly abbreviated as Prof.) is an Academy, academic rank at university, universities and other post-secondary education and research institutions in most countries. Literally, ''professor'' derives from Latin as a "person who pr ...

chemistry Chemistry is the science, scientific study of the properties and behavior of matter. It is a natural science that covers the Chemical element, elements that make up matter to the chemical compound, compounds made of atoms, molecules and ions ...

at the

State University of New York at Stony Brook Stony Brook University (SBU), officially the State University of New York at Stony Brook, is a public research university in Stony Brook, New York. Along with the University at Buffalo, it is one of the State University of New York system's ...

. He is associate director of the

Louis and Beatrice Laufer Center for Physical and Quantitative Biology The Louis and Beatrice Laufer Center for Physical and Quantitative Biology (Laufer Center) is a multidisciplinary venue where research from such fields as biology, biochemistry, chemistry, computer science, engineering, genetics, mathematics, and p ...

. Simmerling received his Bachelor of Arts in 1991 from the

University of Illinois at Chicago The University of Illinois Chicago (UIC) is a Public university, public research university in Chicago, Illinois. Its campus is in the Near West Side, Chicago, Near West Side community area, adjacent to the Chicago Loop. The second campus esta ...

and then his doctorate in 1994 from the same institution. His postdoctoral work was performed at the

University of California, San Francisco The University of California, San Francisco (UCSF) is a public land-grant research university in San Francisco, California. It is part of the University of California system and is dedicated entirely to health science and life science. It cond ...

under the direction of

Peter Kollman Peter Andrew Kollman (July 24, 1944–May 25, 2001) was a professor of chemistry and pharmaceutical chemistry at the University of California, San Francisco. He is known for his work in computational chemistry, molecular modeling and bioinfo ...

. His primary field of interest is computational structural biology with a focus on methods of conformational sampling and

protein structure prediction Protein structure prediction is the inference of the three-dimensional structure of a protein from its amino acid sequence—that is, the prediction of its secondary and tertiary structure from primary structure. Structure prediction is different ...

. He is a member of the

AMBER Amber is fossilized tree resin that has been appreciated for its color and natural beauty since Neolithic times. Much valued from antiquity to the present as a gemstone, amber is made into a variety of decorative objects."Amber" (2004). In Ma ...

development team.

Research

Simmerling is leading a team of researchers in the development of new algorithms and programs for accurate and efficient simulation of large biomolecular systems using state-of-the-art computers. Their groundbreaking basic work in the field of

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

and structural biology already is having a tremendous impact in biotechnology, medicinal chemistry and drug design. Using computer simulations in 2002, the team correctly predicted how a protein folds into its final shape purely from its genetic code. By forecasting what these molecules of life look like from their gene sequence, the team received worldwide attention for solving one of the most important challenges in post-genomic biology. The significance of Simmerling's discovery lies in the protein's shape, which dictates its function. A protein molecule acquires its shape as its long amino-acid chain folds into a compact, three-dimensional blob. While each kind of protein adopts a different fold, genome lists do not provide researchers with the structure of the folded form. Currently researchers use laborious experimental techniques to reveal the positions of each atom in the protein, and structures have been determined for only a small fraction of known proteins. This information allows researchers to understand the protein's function, determine why genome variations can result in disease, and serves as the basis for design of drugs that modify protein function. Researchers have long thought it possible to predict a protein's structure using computers to simulate how chains fold, knowing how amino acids tend to attract or repel one another. Because the folding process is extremely complex, however, no researchers had been able to successfully predict a protein structure from genetic data. That was before Simmerling's solution — he built a custom computer system using more than 100 PCs and developed software to directly simulate the changes that the protein undergoes while searching for its optimal fold.

References

External links

Carlos Simmerling's faculty page at Stony BrookSimmerling Lab Home Page
21st-century American chemists Stony Brook University faculty Living people Computational chemists Year of birth missing (living people) {{US-chemist-stub