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FKBP ligands—where we are and where to go?
In recent years, many members of the FK506-binding protein (FKBP) family were
increasingly linked to various diseases. The binding domain of FKBPs differs only in a few …
increasingly linked to various diseases. The binding domain of FKBPs differs only in a few …
[HTML][HTML] The FKBP51 glucocorticoid receptor co-chaperone: regulation, function, and implications in health and disease
Among the chaperones and co-chaperones regulating the glucocorticoid receptor (GR),
FK506 binding protein (FKBP) 51 is the most intensely investigated across different …
FK506 binding protein (FKBP) 51 is the most intensely investigated across different …
Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations
Riboswitches can regulate gene expression by direct and specific interactions with ligands
and have recently attracted interest as potential drug targets for antibacterial. In this work …
and have recently attracted interest as potential drug targets for antibacterial. In this work …
Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy …
L Wang, D Lu, Y Wang, X Xu, P Zhong… - Journal of Enzyme …, 2023 - Taylor & Francis
Understanding selectivity-dependent molecular mechanism of inhibitors towards CDK2 over
CDK6 is prominent for improving drug design towards the CDK family. Multiple short …
CDK6 is prominent for improving drug design towards the CDK family. Multiple short …
Molecular mechanism of binding selectivity of inhibitors toward BACE1 and BACE2 revealed by multiple short molecular dynamics simulations and free-energy …
The β-amyloid cleaving enzymes 1 and 2 (BACE1 and BACE2) have been regarded as the
prospective targets for clinically treating Alzheimer's disease (AD) in the last two decades …
prospective targets for clinically treating Alzheimer's disease (AD) in the last two decades …
Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
The new coronavirus, SARS-CoV-2, caused the COVID-19 pandemic, characterized by its
high rate of contamination, propagation capacity, and lethality rate. In this work, we …
high rate of contamination, propagation capacity, and lethality rate. In this work, we …
Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free …
J Chen, X Liu, S Zhang, J Chen, H Sun… - Physical Chemistry …, 2020 - pubs.rsc.org
Recently, fatty acid binding proteins 5 and 7 (FABP5 and FABP7) have been regarded as
the prospective targets for clinically treating multiple diseases related to FABPs. In this work …
the prospective targets for clinically treating multiple diseases related to FABPs. In this work …
Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study
DNA methyltransferases (DNMTs), responsible for the regulation of DNA methylation, have
been regarded as promising drug targets for cancer therapy. However, high structural …
been regarded as promising drug targets for cancer therapy. However, high structural …
[HTML][HTML] Molecular dynamics exploration of selectivity of dual inhibitors 5M7, 65X, and 65Z toward fatty acid binding proteins 4 and 5
F Yan, X Liu, S Zhang, J Su, Q Zhang… - International journal of …, 2018 - mdpi.com
Designing highly selective inhibitors of fatty acid binding proteins 4 and 5 (FABP4 and
FABP5) is of importance for treatment of some diseases related with inflammation …
FABP5) is of importance for treatment of some diseases related with inflammation …
Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations
J Chen, L Pang, W Wang, L Wang… - Journal of …, 2020 - Taylor & Francis
CDK2 can be used as an attractive target for development of efficient inhibitors curing
multiple disease relating with CDK2. In this work, molecular dynamics (MD) simulations and …
multiple disease relating with CDK2. In this work, molecular dynamics (MD) simulations and …