Surface matching is fundamental to shape computing and various downstream applications. This paper develops a powerful pants decomposition framework for computing maps between sur...
We present the “Dynamic Packing Grid” (DPG) data structure along with details of our implementation and performance results, for maintaining and manipulating flexible molecul...
Chandrajit L. Bajaj, Rezaul Alam Chowdhury, Muhibu...
To achieve scalable parallel performance in Molecular Dynamics Simulation, we have modeled and implemented several dynamic spatial domain decomposition algorithms. The modeling is ...
Lars S. Nyland, Jan Prins, Ru Huai Yun, Jan Herman...
Molecular geometric properties, such as volume, exposed surface area, and occurrence of internal cavities, are important inputs to many applications in molecular modeling. In this ...
Mike Phillips, Iliyan Georgiev, Anna Katharina Deh...
This paper describes a comprehensive approach to construct quality meshes for implicit solvation models of biomolecular structures starting from atomic resolution data in the Prot...