2 papers
q-bio.BM2020
Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif
Pengzhi Zhang, Jaebeom Han, Piotr Cieplak +1
It is challenging to parameterize the force field for calcium ions (Ca2+) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding a…
physics.comp-ph2020
Efficient Formulation of Polarizable Gaussian Multipole Electrostatics for Biomolecular Simulations
Haixin Wei, Ruxi Qi, Junmei Wang +3
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applicat…