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Dielectric continuum methods for quantum chemistry
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Deep learning for advancing peptide drug development: Tools and methods in structure prediction and design
Peptides can bind challenging disease targets with high affinity and specificity, offering
enormous opportunities for addressing unmet medical needs. However, peptides' unique …
enormous opportunities for addressing unmet medical needs. However, peptides' unique …
Fast identification of possible drug treatment of coronavirus disease-19 (COVID-19) through computational drug repurposing study
The recent outbreak of novel coronavirus disease-19 (COVID-19) calls for and welcomes
possible treatment strategies using drugs on the market. It is very efficient to apply computer …
possible treatment strategies using drugs on the market. It is very efficient to apply computer …
Integrated unsupervised–supervised modeling and prediction of protein–peptide affinities at structural level
Cell signal networks are orchestrated directly or indirectly by various peptide-mediated
protein–protein interactions, which are normally weak and transient and thus ideal for …
protein–protein interactions, which are normally weak and transient and thus ideal for …
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA–ligand complexes
Ribonucleic acid (RNA)–ligand interactions play a pivotal role in a wide spectrum of
biological processes, ranging from protein biosynthesis to cellular reproduction. This …
biological processes, ranging from protein biosynthesis to cellular reproduction. This …
Multi-epitope peptide vaccines targeting dengue virus serotype 2 created via immunoinformatic analysis
Abstract The Middle East has witnessed a greater spread of infectious Dengue viruses, with
serotype 2 (DENV-2) being the most prevalent form. Through this work, multi-epitope …
serotype 2 (DENV-2) being the most prevalent form. Through this work, multi-epitope …
Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses
Protein mutations occur frequently in biological systems, which may impact, for example, the
binding of drugs to their targets through impairing the critical H-bonds, changing the …
binding of drugs to their targets through impairing the critical H-bonds, changing the …
Uncovering the kinetic characteristics and degradation preference of PROTAC systems with advanced theoretical analyses
Proteolysis-targeting chimeras (PROTACs), which can selectively induce the degradation of
target proteins, represent an attractive technology in drug discovery. A large number of …
target proteins, represent an attractive technology in drug discovery. A large number of …
Characterizing the cooperative effect of PROTAC systems with end-point binding free energy calculation
K Xu, Z Wang, S **ang, R Tang, Q Deng… - Journal of Chemical …, 2024 - ACS Publications
Proteolytic targeting chimeras (PROTACs), as an emerging type of drug, function by
proximity-based modalities that narrow the distance between a target protein and the E3 …
proximity-based modalities that narrow the distance between a target protein and the E3 …
Rational prediction of PROTAC-compatible protein–protein interfaces by molecular docking
Proteolysis targeting chimeras (PROTACs) are heterobifunctional ligands that mediate the
interaction between a protein target and an E3 ligase, resulting in a ternary complex, whose …
interaction between a protein target and an E3 ligase, resulting in a ternary complex, whose …