Publications by authors named "Yingchen Mao"
Adv Exp Med Biol
March 2015
Article Synopsis
- The key focus of biomolecular modeling is understanding electrostatic energies, particularly the role of electrostatic polarizability in simulations.
- Traditional force fields like AMBER and CHARMM often use fixed point charges, failing to account for electrostatic polarization effects.
- Recent advancements in polarizable force fields offer significant improvements, with applications in simulating small molecules and biological macromolecules, highlighted by an overview of their historical development and future trends.
J Mol Model
February 2013
Article Synopsis
- - The study explores coarse-grained models of liquids like CH(3)SH, CH(3)CHO, and CHCl(3), focusing on their ability to mimic results from more detailed atomistic models while saving on computational time.
- - Anisotropic Gay-Berne and electric multipole potentials are used in the coarse-grained approach, showing that it can qualitatively match findings from the atomistic model (AMOEBA force field).
- - The effectiveness of the coarse-grained model heavily relies on the precise definition of the anisotropic GB particles and the proper selection of EMP sites, making attention to these details critical for accuracy.
