3 papers
q-bio.BM2024
Exact analytical algorithm for solvent accessible surface area and derivatives in implicit solvent molecular simulations on GPUs
Xin Cao, Michelle H. Hummel, Yuzhang Wang +2
In this paper, we present dSASA (differentiable SASA), an exact geometric method to calculate solvent accessible surface area (SASA) analytically along with atomic derivatives on G…
cs.CG2017
Laguerre-Intersection Method for Implicit Solvation
Michelle Hatch Hummel, Bihua Yu, Carlos Simmerling +1
Laguerre tessellations of macromolecules capture properties such as molecular interface surfaces, volumes and cavities. Explicit solvent molecular dynamics simulations of a macromo…
math.MG2014
Flexibility of Bricards planar linkages and other structures via resultants and computer algebra
Robert H. Lewis, Evangelos A. Coutsias
Flexibility of structures is extremely important for chemistry and robotics. Following our earlier work, we study flexibility using polynomial equations, resultants, and a symbolic…