Guo-Wei Wei

TL;DR: New geometrical flow equations for the theoretical modeling of biomolecular surfaces in the context of multiscale implicit solvent models are presented and four numerical algorithms, a semi-implicit scheme, a Crank–Nicolson scheme, and two alternating direction implicit (ADI) schemes are constructed and tested.

TL;DR: It is reported that SARS-CoV-2 has undergone 8309 single mutations which can be clustered into six subtypes, and mutations on 40% of nucleotides in the nucleocapsid gene in the population level are identified, signaling potential impacts on the ongoing development of COVID-19 diagnosis, vaccines, and antibody and small-molecular drugs.

TL;DR: The approach based solely on rigidity is able to unveil a surprisingly apparently long-range contribution of apparently four residue layers to protein-ligand binding, which has ramifications for drug and protein design.

TL;DR: In this article, the problem of plate vibration under complex and irregular internal support conditions has been addressed by using discrete singular convolution (DSC) for solving this problem, which exhibits controllable accuracy for approximations and shows excellent flexibility in handling complex geometries, boundary conditions and internal support condition.

TL;DR: The present MIBPB-II solver is systematical and robust in treating geometric singularities and delivers second order convergence for arbitrarily complex molecular surfaces of proteins.