362 citations · 588 across the 6 of their papers we have counts for
6 papers
A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functions
Zechen Wang, Liangzhen Zheng, Sheng Wang +6
The machine learning (ML) and deep learning (DL) techniques are widely recognized to be powerful tools for virtual drug screening. The recently reported ML- or DL-based scoring fun…
Quantitative Interpretations of Energetic Features and Key Residues at SARS Coronavirus Spike Receptor-Binding Domain and ACE2 Receptor Interface
Yanmei Yang, Yunju Zhang, Yuanyuan Qu +4
The wide spread of coronavirus disease 2019 (COVID-19) has declared a global health emergency. As one of the most important targets for antibody and drug developments, Spike RBD-AC…
Weighted persistent homology for osmolyte molecular aggregation and hydrogen-bonding network analysis
D Vijay Anand, Kelin Xia, Yuguang Mu
It has long been observed that trimethylamin N-oxide (TMAO) and urea demonstrate dramatically different properties in a protein folding process. Even with the enormous theoretical…
OnionNet: a multiple-layer inter-molecular contact based convolutional neural network for protein-ligand binding affinity prediction
Liangzhen Zheng, Jingrong Fan, Yuguang Mu
Computational drug discovery provides an efficient tool helping large scale lead molecules screening. One of the major tasks of lead discovery is identifying molecules with promisi…
Persistent homology analysis of osmolyte molecular aggregation and their hydrogen-bonding networks
Kelin Xia, D Vijay Anand, Shikhar Saxena +1
Two types of osmolytes, i.e., trimethylamin N-oxide (TMAO) and urea, demonstrate dramatically different properties in a protein folding process. Even with the great progresses in r…
Molecular dynamics simulation of multivalent ion mediated DNA attraction
Liang Dai, Yuguang Mu, Lars Nordenskiold +1
All atom molecular dynamics simulations with explicit water were done to study the interaction between two parallel double-stranded DNA molecules in the presence of the multivalent…