HIGHLIGHT
重要成果
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- From quantum-derived principles underlying cysteine reactivity to combating the COVID-19 pandemic
- Wiley Interdisciplinary Reviews-Computational Molecular Science, May 25, 2022
- The COVID‐19 pandemic poses a challenge in coming up with quick and effective means to counter its cause, the ......
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- PPI-Hotspot DB: Database of Protein-Protein Interaction Hot Spots
- Journal of Chemical Information and Modeling, Feb 11, 2022
- Single-point mutations of certain residues (so-called hot spots) impair/disrupt protein-protein interactions (PPIs), leading to pathogenesis ......
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- Influence of solution ionic strength on the stabilities of M20 loop conformations in apo E. coli dihydrofolate reductase
- J. Chem. Phys., May 19, 2021
- Interactions among ions and their specific interactions with macromolecular solutes are known to play a central role in biomolecul ......
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- Metal Affinity/Selectivity of Monophosphate-Containing Signaling/Lipid Molecules
- Journal of Chemical Theory and Computation, Apr 04, 2021
- Monophosphate, an essential component of nucleic acids, as well as cell membranes and signaling molecules, is often boun ......
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- Synergistic Inhibition of SARS-CoV-2 Replication Using Disulfiram/Ebselen and Remdesivir
- ACS Pharmacology & Translational Science, Mar 26, 2021
- Abstract The SARS-CoV-2 replication and transcription complex (RTC) comprising nonstructural protein (nsp) ......
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- Multi-targeting of functional cysteines in multiple conserved SARS-CoV-2 domains by clinically safe Zn-ejectors†
- Chemical Science, Sep 01, 2020
- Abstract We present a near-term treatment strategy to tackle pandemic outbreaks of coronaviruses with n ......
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- How the Local Environment of Functional Sites Regulates Protein Function
- Journal of the American Chemical Society, May 19, 2020
- Abstract Proteins form complex biological machineries whose functions in the cell are highly regulated at both the cellular and mol ......
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- Sensitivity of Functional Loop Conformations on Long-Range Electrostatics: Implications for M20 Loop Dynamics in E. coli Dihydrofolate Reductase
- Journal of Chemical Theory and Computation, Mar 19, 2020
- In E. coli dihydrofolate reductase, unusual conformational motions of a functional M20 loop that interacts with substrate and coenzyme have ......
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- Why Cellular Di/Triphosphates Preferably Bind Mg2+ and Not Ca2+
- Journal of Chemical Theory and Computation, Nov 27, 2019
- Di/triphosphates perform a multitude of essential tasks, being important components of many vital organic cofactors such as adenosine/guanos ......
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- Free and Bound Therapeutic Lithium in Brain Signaling
- Accounts of Chemical Research, Sep 26, 2019
- Lithium, a first-line therapy for bipolar disorder, is effective in preventing suicide and new depressive/manic episodes. Yet, how this begu ......
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