Carlos Simmerling
Encyclopedia
Carlos Simmerling is a full Professor
of Chemistry
at the State University of New York at Stony Brook
. Simmerling received his Bachelor of Arts in 1991 from the University of Illinois at Chicago
and then his Doctorate in 1994 from the same institution. His primary field of interest is computational structural biology with a focus on methods of conformational sampling and protein structure prediction
. He is a member of the AMBER
development team.
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.
Professor
A professor is a scholarly teacher; the precise meaning of the term varies by country. Literally, professor derives from Latin as a "person who professes" being usually an expert in arts or sciences; a teacher of high rank...
of Chemistry
Chemistry
Chemistry is the science of matter, especially its chemical reactions, but also its composition, structure and properties. Chemistry is concerned with atoms and their interactions with other atoms, and particularly with the properties of chemical bonds....
at the State University of New York at Stony Brook
State University of New York at Stony Brook
The State University of New York at Stony Brook, also known as Stony Brook University, is a public research university located in Stony Brook, New York, on the North Shore of Long Island, about east of Manhattan....
. Simmerling received his Bachelor of Arts in 1991 from the University of Illinois at Chicago
University of Illinois at Chicago
The University of Illinois at Chicago, or UIC, is a state-funded public research university located in Chicago, Illinois, United States. Its campus is in the Near West Side community area, near the Chicago Loop...
and then his Doctorate in 1994 from the same institution. His primary field of interest is computational structural biology with a focus on methods of conformational sampling and protein structure prediction
Protein structure prediction
Protein structure prediction is the prediction of the three-dimensional structure of a protein from its amino acid sequence — that is, the prediction of its secondary, tertiary, and quaternary structure from its primary structure. Structure prediction is fundamentally different from the inverse...
. He is a member of the AMBER
AMBER
AMBER is a family of force fields for molecular dynamics of biomolecules originally developed by the late Peter Kollman's group at the University of California, San Francisco. AMBER is also the name for the molecular dynamics software package that simulates these force fields...
development team.
Research
Dr. 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 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.