Biomedical subjects

Andrew M Wollacott

Publications and source records attributed to Andrew M Wollacott.

3 recordsLinked to original sources

PubMed2006

Prediction of structures of multidomain proteins from structures of the individual domains.

We describe the development of a method for assembling structures of multidomain proteins from structures of isolated domains. The method consists of an initial low-resolution search in which the conformational space of the domain linker is explored using the Rosetta de novo structure prediction method, followed by a high-resolution search in which all atoms are treated explicitly and backbone and side chain degrees of freedom are simultaneously optimized. The method recapitulates, often with very high accuracy, the structures of existing multidomain proteins.

Computational Biology↗

PubMed2006

Haptic applications for molecular structure manipulation.

We describe the application of haptic technology to enhance the information available in chemical systems, specifically related to computational drug design. These methods are designed to build upon the visual information presented by molecular viewers and add the sensation of touch, or force feedback. The addition of sensory input can aid in the analysis of molecular structures and the understanding of intermolecular interactions by delivering chemically relevant forces to the end user.

Computer Graphics↗

PubMed2006

New algorithms and an in silico benchmark for computational enzyme design.

The creation of novel enzymes capable of catalyzing any desired chemical reaction is a grand challenge for computational protein design. Here we describe two new algorithms for enzyme design that employ hashing techniques to allow searching through large numbers of protein scaffolds for optimal catalytic site placement. We also describe an in silico benchmark, based on the recapitulation of the active sites of native enzymes, that allows rapid evaluation and testing of enzyme design methodologies. In the benchmark test, which consists of designing sites for each of 10 different chemical reactions in backbone scaffolds derived from 10 enzymes catalyzing the reactions, the new methods succeed in identifying the native site in the native scaffold and ranking it within the top five designs for six of the 10 reactions. The new methods can be directly applied to the design of new enzymes, and the benchmark provides a powerful in silico test for guiding improvements in computational enzyme design.

Algorithms↗