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Abstract: This article presents a novel concept, the minimal molecular surface (MMS), for the theoretical modeling of biomolecules. The MMS can be viewed as a result of the surface...
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...
Molecular surface computations are often necessary in order to perform synthetic drug design. A critical step in this process is the computation and update of an exact boundary re...
Chandrajit L. Bajaj, Valerio Pascucci, Robert J. H...
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...