Structural biology of CRISPR–Cas immunity and genome editing enzymes
CRISPR–Cas systems provide resistance against foreign mobile genetic elements and have
a wide range of genome editing and biotechnological applications. In this Review, we …
a wide range of genome editing and biotechnological applications. In this Review, we …
Advances in computational methods for ligand binding kinetics
Binding kinetic parameters can be correlated with drug efficacy, which in recent years led to
the development of various computational methods for predicting binding kinetic rates and …
the development of various computational methods for predicting binding kinetic rates and …
Decoding the identification mechanism of an SAM-III Riboswitch on ligands through multiple independent Gaussian-accelerated molecular dynamics simulations
J Chen, Q Zeng, W Wang, H Sun… - Journal of Chemical …, 2022 - ACS Publications
S-Adenosyl-l-methionine (SAM)-responsive riboswitches play a central role in the regulation
of bacterial gene expression at the level of transcription attenuation or translation inhibition …
of bacterial gene expression at the level of transcription attenuation or translation inhibition …
Conformations of KRAS4B affected by its partner binding and G12C mutation: insights from GaMD trajectory-image transformation-based deep learning
J Chen, J Wang, W Yang, L Zhao… - Journal of Chemical …, 2024 - ACS Publications
Binding of partners and mutations highly affects the conformational dynamics of KRAS4B,
which is of significance for deeply understanding its function. Gaussian accelerated …
which is of significance for deeply understanding its function. Gaussian accelerated …
MoDAFold: a strategy for predicting the structure of missense mutant protein based on AlphaFold2 and molecular dynamics
Protein structure prediction is a longstanding issue crucial for identifying new drug targets
and providing a mechanistic understanding of protein functions. To enhance the progress in …
and providing a mechanistic understanding of protein functions. To enhance the progress in …
Predicting biomolecular binding kinetics: A review
Biomolecular binding kinetics including the association (k on) and dissociation (k off) rates
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …
Structural insights into dimerization and activation of the mGlu2–mGlu3 and mGlu2–mGlu4 heterodimers
Heterodimerization of the metabotropic glutamate receptors (mGlus) has shown importance
in the functional modulation of the receptors and offers potential drug targets for treating …
in the functional modulation of the receptors and offers potential drug targets for treating …
Computer-aided tunnel engineering: a promising strategy for improving lipase applications in esterification reactions
W Chong, Y Qi, L Ji, Z Zhang, Z Lu, B Nian, Y Hu - ACS Catalysis, 2023 - ACS Publications
Esterification is one of the most important reactions in organic synthesis and industrial
applications. The applications of lipases in esterification are increasingly widespread and …
applications. The applications of lipases in esterification are increasingly widespread and …
Defect-characterized phase transition kinetics
Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …
degree of freedom that can be employed to tailor the mechanical or electronic properties of …
Physics-informed active learning for accelerating quantum chemical simulations
YF Hou, L Zhang, Q Zhang, F Ge… - Journal of Chemical …, 2024 - ACS Publications
Quantum chemical simulations can be greatly accelerated by constructing machine learning
potentials, which is often done using active learning (AL). The usefulness of the constructed …
potentials, which is often done using active learning (AL). The usefulness of the constructed …