(cos.gatech.edu, December 11, 2019) Examine your hands. The right is a mirror image of the left. They look very similar, but you know they’re not when you try to put your left hand inside a right glove.
The molecules of life have a similar handedness. Proteins for example are like your left hand, made up of amino acids that are all left-handed. This phenomenon is called chirality. How chiral systems emerged is one of the key questions of origins-of-life research.
(PNAS, December 10, 2019) Living systems contain mainly chiral macromolecules, including proteins. How L-chiral proteins emerged from demi-chiral mixtures is unknown. Our simulations show that, compared to contemporary proteins, demi-chiral proteins have shorter regular secondary structures due to fewer internal hydrogen bonds, but similar global folds and small molecule binding sites. Demi-chiral proteins contain L-chiral substructures matching native active site geometries. Among the most frequently generated enzymes with native active site residues are ancient functions associated with metabolism and replication. This suggests that demi-chiral proteins could engage in early metabolism, creating the feedback loop for transcription and cell formation partly responsible for life’s emergence.
Jeffrey Skolnick, Mu Gao, and Hongyi Zhou win the NCATS ASPIRE Design Challenge 3: Predictive Algorithms for Translational Innovation in Pain, Opioid Use Disorder and Overdose
Structural Dynamics – Editor’s Pick
Jeffrey Skolnick: 2018 Sigma Xi Sustained Research Award – Applying computational systems biology to improve human health
(cos.gatech.edu, April 5, 2018) Georgia Tech has named Jeffrey Skolnick the recipient of the 2018 Sigma Xi Sustained Research Award. The award recognizes Skolnick’s exceptional sustained imagination and productivity in the fields of systems biology, computational biology, bioinformatics, cancer metabolomics, protein structure prediction and evolution, drug design, and simulations of cellular processes.
(news.gatech.edu, June 14, 2017) A new rational drug design technique that uses a powerful computer algorithm to identify molecules that target different receptor sites on key cellular proteins could provide a new weapon in the battle against antibiotic resistance, potentially tipping the odds against the bugs.
(news.gatech.edu, June 12, 2017) New simulations of DNA as a transport conduit could shatter the way scientists have thought about how large molecules called transcription factors diffuse on their way to carry out genetic missions, according to a study by researchers at the Georgia Institute of Technology. The simulations add important brush strokes to our picture of elusive inner mechanics of cells.
Billion-dollar project would synthesize hundreds of thousands of molecules in search of new medicines
(Science News, April 19, 2017) Two years ago, Martin Burke estimated that assembling 75% of natural products with his machine would take some 5000 different building blocks, compared with just four for DNA—a challenging number for chemical suppliers to make and stock. But now, Burke told the ACS meeting, the problem looks more manageable. His lab recently teamed up with that of Jeffrey Skolnick, a computational biologist at the Georgia Institute of Technology in Atlanta.