ORCID Profile
0000-0002-2131-5242
Current Organisation
Institute of High Performance Computing
Does something not look right? The information on this page has been harvested from data sources that may not be up to date. We continue to work with information providers to improve coverage and quality. To report an issue, use the Feedback Form.
Publisher: Elsevier BV
Date: 04-2015
Publisher: Elsevier BV
Date: 04-2016
Publisher: Elsevier BV
Date: 11-2021
Publisher: Elsevier BV
Date: 2013
Publisher: Springer Science and Business Media LLC
Date: 15-12-2009
DOI: 10.1007/S00894-009-0629-4
Abstract: In the current work, CDK5 25 complexes were pulled apart by applying external forces with steered molecular dynamics (SMD) simulations. The crucial interactions between the kinase and the activation protein were investigated and the SMD simulations showed that several activation-relevant motifs of CDK5 leave p25 in sequence during the pulling and lead to an apo-CDK2 like CDK5 structure after separation. Based on systematic examination of hydrogen bond breaking and classical MD/molecular mechanics-generalized Born/surface area) (MM-GBSA) calculations, a CDK5 activation mechanism by p25 is suggested. This is the first step towards the systemic development of CDK inhibitors and the mechanism proposed could lead to a better understanding of the protein-protein recognition characteristics between the kinase and its activator.
Publisher: Wiley
Date: 06-06-2012
DOI: 10.1002/NME.4369
Publisher: World Scientific Pub Co Pte Lt
Date: 12-2012
DOI: 10.1142/S1758825112500378
Abstract: A method to relate the displacements of atoms within a representative volume element (RVE) of amorphous material to the deformation of the RVE is presented. The displacement relationship is expressed as a mapping matrix, T, which operates on the displacements of representative points in the RVE to return the atom displacements within it. While the mapping operation has the same mathematical form as an interpolation operation, the T matrix is not an interpolant. It is derived taking into account atom displacements in amorphous materials which cannot be simplified as a continuous, much less homogenous, field. It is shown that the computational domain of a material can be partitioned into nonintersecting sub-domains comprising representative cells — pseudo-amorphous cells (PAC) — and sub-domains of atoms for concurrent multiscale simulations of amorphous materials through the T matrix. Multiscale simulations of nanoindentation on a polymer substrate using the T matrix show good agreement with pure molecular mechanics simulations. When homogenization techniques commonly used for crystalline materials were employed for the same simulations, they gave much less accurate predictions.
Publisher: Elsevier BV
Date: 11-2014
Publisher: Elsevier BV
Date: 11-2014
No related grants have been discovered for Zhoucheng Su.