Bahram Barati¹, Fatemeh Fazeli Zafar¹, Shuanhu Hu¹, Najmeh Fani², Sajjad Eshtiaghi³, Shuang Wang^1,*

Journal of Renewable Materials, Vol.9, No.11, pp. 1843-1857, 2021, DOI:10.32604/jrm.2021.016301

Abstract Enhancing the stability of biomolecules is one of the hot topics in industry. In this study, we enhanced the stability of an important protein called LEPTIN. LEPTIN is a hormone secreted by fat cells playing an essential role in body weight and composition, and its deficiency can result in several disorders. The treatment of related LEPTIN dysfunctions is often available in the form of injection. To decrease the cost and the frequency of its applications can be achieved by increasing its lifetime through engineering LEPTIN. In this study, to engineer LEPTIN, we have introduced disulfide bonds. Disulfide By Design server… More > Graphic Abstract

Jiaoyan Li¹, Xianqiao Wang², James D. Lee¹

CMES-Computer Modeling in Engineering & Sciences, Vol.85, No.5, pp. 463-480, 2012, DOI:10.3970/cmes.2012.085.463

Abstract This paper presents a novel multiple time scale algorithm integrated with the concurrent atomic/atom-based continuum modeling, which involves molecular dynamic (MD) simulation and coarse-grained molecular dynamic (CG-MD) simulation. To capture the key features of the solution region while still considering the computational efficiency, we decompose it into two sub-regions in space and utilize the central difference method with different time steps for different sub-regions to march on in time. Usually, the solution region contains a critical field and a non-critical far field. For the critical field (named atomic region) modeled by MD simulation, a relatively small time step is used… More >