• Publications
  • Influence
Molecular dynamics studies on the interactions of PTP1B with inhibitors: from the first phosphate-binding site to the second one.
TLDR
The covariance matrix of C(alpha) atoms was introduced and it has been observed that the conformational and dynamic features of WPD-Loop, R-Loop and S-Loop play a key role in providing a smooth entrance for the inhibitors moving into the binding pocket as well as a favorable microenvironment to stabilize them. Expand
3D structure modeling of cytochrome P450 2C19 and its implication for personalized drug design.
TLDR
The binding pockets of CYP2C19 for the four compounds are explicitly defined that will be very useful for conducting mutagenesis studies, providing insights into personalization of drug treatments and stimulating novel strategies for finding desired personalized drugs. Expand
Drug candidates from traditional chinese medicines.
TLDR
In this review, some recent works on procuring active components and modernizing traditional Chinese medicines will be covered, and GTS-21 is proved to be a good candidate for Alzheimer's disease. Expand
Advances in human cytochrome p450 and personalized medicine.
TLDR
A brief introduction of the SNPs of human drug metabolic enzymes and their relationships with personalized medicine and some latest progresses and applications in this area will be discussed. Expand
Insights from investigating the interactions of adamantane-based drugs with the M2 proton channel from the H1N1 swine virus.
TLDR
The three-dimensional structure of the H1N1-M2 channel was developed based on the primary sequence taken from a patient recently infected by the H 1N1 (swine flu) virus, and it was found that their binding affinity is significantly lower than that to the H5N 1-M1 channel, fully consistent with the recent report that the H2N1 swine virus was resistant to the two drugs. Expand
A Negative Cooperativity Mechanism of Human CYP2E1 Inferred from Molecular Dynamics Simulations and Free Energy Calculations
TLDR
Detailed atomistic insight is provided into the poorly understood mechanism of the negative cooperativity in human CYP2E1 by identifying a conserved residue T303 that plays a crucial role in the negative cooperative binding on the short-range effects. Expand
Mycobacterium tuberculosis proteome microarray for global studies of protein function and immunogenicity.
TLDR
A functional MTB proteome microarray covering most of the proteome and an ORFome library is presented, suggesting that the MTB rhamnose pathway is likely regulated by both the serine/threonine kinase PknG and c-di-GMP. Expand
Metallo-β-lactamases: structural features, antibiotic recognition, inhibition, and inhibitor design.
TLDR
This minireview is to summarize the structural features of the metallo-β-lactamases, as well as their antibiotic binding modes and resistance mechanisms, in hopes that the discussion and analysis presented in this paper can stimulate new strategies to overcome the resistance problem and find novel inhibitors. Expand
π–π Stacking mediated drug–drug interactions in human CYP2E1
TLDR
This study employed GPU‐accelerated molecular dynamics simulations to study the multiple‐binding mode of human CYP2E1, with an aim of offering a mechanistic explanation for the unexplained multiple‐substrate binding. Expand
Molecular modeling of two CYP2C19 SNPs and its implications for personalized drug design.
TLDR
The structure-activity relationships of two SNPs, W120R and I331V, with the ligands of CEC, Fluvoxamine, Lescol and Ticlopidine were investigated, providing insights into personalization of drug treatments and stimulating novel strategies for finding desired personalized drugs. Expand
...
1
2
3
4
5
...