FUBAR: a fast, unconstrained bayesian approximation for inferring selection
Abstract Model-based analyses of natural selection often categorize sites into a relatively
small number of site classes. Forcing each site to belong to one of these classes places …
small number of site classes. Forcing each site to belong to one of these classes places …
Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols …
By using different evaluation strategies, we systemically evaluated the performance of
Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular …
Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular …
Applying molecular docking to pesticides
Y Hou, Y Bai, C Lu, Q Wang, Z Wang… - Pest Management …, 2023 - Wiley Online Library
Pesticide creation is related to the development of sustainable agricultural and ecological
safety, and molecular docking technology can effectively help in pesticide innovation. This …
safety, and molecular docking technology can effectively help in pesticide innovation. This …
Structure-based methods for predicting target mutation-induced drug resistance and rational drug design to overcome the problem
Drug resistance has become one of the biggest challenges in drug discovery and/or
development and has attracted great research interests worldwide. During the past decade …
development and has attracted great research interests worldwide. During the past decade …
P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape
Tyrosine kinases are regarded as excellent targets for chemical drug therapy of carcinomas.
However, under strong purifying selection, drug resistance usually occurs in the cancer cells …
However, under strong purifying selection, drug resistance usually occurs in the cancer cells …
Oxymatrine inhibits hepatitis B infection with an advantage of overcoming drug-resistance
YP Wang, W Zhao, R Xue, ZX Zhou, F Liu, YX Han… - Antiviral Research, 2011 - Elsevier
Oxymatrine (OMTR) is an anti-hepatitis drug used in China. Its mechanism of action is
unknown. Recently, we found that OMTR inhibits hepatitis B virus (HBV) via down-regulating …
unknown. Recently, we found that OMTR inhibits hepatitis B virus (HBV) via down-regulating …
[HTML][HTML] The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction
At present, the calculated binding free energy obtained using the molecular
mechanics/Poisson-Boltzmann (Generalized-Born) surface area (MM/PB (GB) SA) method is …
mechanics/Poisson-Boltzmann (Generalized-Born) surface area (MM/PB (GB) SA) method is …
Genome-wide association and epistatic interactions of flowering time in soybean cultivar
Genome-wide association studies (GWAS) have enabled the discovery of candidate
markers that play significant roles in various complex traits in plants. Recently, with …
markers that play significant roles in various complex traits in plants. Recently, with …
Insight into crizotinib resistance mechanisms caused by three mutations in ALK tyrosine kinase using free energy calculation approaches
As a safe and efficacious drug, crizotinib was approved by the US Food and Drug
Administration (FDA) in 2011 for the treatment of advanced fusion-type nonsmall-cell lung …
Administration (FDA) in 2011 for the treatment of advanced fusion-type nonsmall-cell lung …
In Silico Study of the Acquired Resistance Caused by the Secondary Mutations of KRAS G12C Protein Using Long Time Molecular Dynamics Simulation and Markov …
Kirsten rat sarcoma viral oncogene homolog (KRAS) is a small GTPase protein which plays
an important role in the treatment of KRAS mutant cancers. The FDA-approved AMG510 and …
an important role in the treatment of KRAS mutant cancers. The FDA-approved AMG510 and …