Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy
出版年份 2022 全文链接
标题
Protein–ligand binding affinity prediction of cyclin‐dependent kinase‐2 inhibitors by dynamically averaged fragment molecular orbital‐based interaction energy
作者
关键词
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出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 43, Issue 20, Pages 1362-1371
出版商
Wiley
发表日期
2022-06-09
DOI
10.1002/jcc.26940
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- (2020) Stephen K Burley et al. NUCLEIC ACIDS RESEARCH
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- (2018) Sharan K Bagal et al. JOURNAL OF MEDICINAL CHEMISTRY
- Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics
- (2018) Dmitri G. Fedorov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update
- (2018) Solomon Tadesse et al. JOURNAL OF MEDICINAL CHEMISTRY
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- (2017) Bai Jingwen et al. Cancer Biology & Medicine
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- (2016) Mitsugu Araki et al. Journal of Chemical Information and Modeling
- The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR–Ligand Interactions
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- (2012) Bill R. Miller et al. Journal of Chemical Theory and Computation
- CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes
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- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
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