Enhanced Sampling Simulations of Repetitive Motifs Found in Spider Dragline Silk

Geoffrey M. Gray, Brittany Thiessen and Arjan van der Vaart

Department of Chemistry, University of South Florida

Spider dragline silk possesses a unique combination of strength and elasticity making it a highly desirable material. Despite this, little is known about the secondary structure adopted by silk. To help elucidate secondary structural characteristics inherent to the sequence, enhanced sampling simulations were performed on several common dragline silk sequence motifs under aqueous and non-aqueous conditions. Results show that these motifs have little secondary structure under aqueous conditions, while having a higher frequency of turns and helices under non-aqueous conditions. Chemical shift calculations were compared to experimental values and will be discussed.