2024
DOI: 10.1021/acs.jctc.3c01366
|View full text |Cite
|
Sign up to set email alerts
|

Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUs

Xin Cao,
Michelle H. Hummel,
Yuzhang Wang
et al.

Abstract: In this paper, we present differentiable solventaccessible surface area (dSASA), an exact geometric method to calculate SASA analytically along with atomic derivatives on GPUs. The atoms in a molecule are first assigned to tetrahedra in groups of four atoms by Delaunay tetrahedralization adapted for efficient GPU implementation, and the SASA values for atoms and molecules are calculated based on the tetrahedralization information and inclusion−exclusion method. The SASA values from the numerical icosahedral-ba… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Year Published

2024
2024
2024
2024

Publication Types

Select...
1

Relationship

0
1

Authors

Journals

citations
Cited by 1 publication
references
References 43 publications
(85 reference statements)
0
0
0
Order By: Relevance