20 citations · 27 across the 5 of their papers we have counts for
5 papers
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
Phillip S. Thomas, Minh Nguyen, Dimitri Bazile +6
is a code for computing accurate Quasi-Particle (QP) energies of molecules and material systems in the GW approximation. utilizes th…
Bidirectional allostery mechanism of catch-bond effect in cell adhesion
Xingyue Guan, Yunqiang Bian, Yi Cao +2
Catch-bonds, whereby noncovalent ligand-receptor interactions are counterintuitively reinforced by tensile forces, play a major role in cell adhesion under mechanical stress. A bas…
Computational prediction of RNA tertiary structures using machine learning methods
Bin Huang, Yuanyang Du, Shuai Zhang +3
RNAs play crucial and versatile roles in biological processes. Computational prediction approaches can help to understand RNA structures and their stabilizing factors, thus providi…
Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously
Wenfei Li, Shoji Takada
We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coa…
Metal Coupled Folding of Cys2His2 Zinc-Finger
Wenfei Li, Jian Zhang, Jun Wang +1
Zinc-fingers, which widely exist in eukaryotic cell and play crucial roles in life processes, depend on the binding of zinc ion for their proper folding. To computationally study t…