Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling

利用虚拟筛选和元动力学增强采样识别针对SARS-CoV-2变异株的抑制剂

Nabanita Mandal,Soumya Lipsa Rath

Chemical physics. 2023 Sep 1:573:111995. DOI:10.1016/j.chemphys.2023.111995

Probing the mechanical properties of ORF3a protein, a transmembrane channel of SARS-CoV-2 virus: Molecular dynamics study

一种SARS-CoV-2病毒的ORF3a蛋白（跨膜通道）力学性能的分子动力学研究

Vahid Mahmoudi Maymand,Omid Bavi,Abbas Karami

Chemical physics. 2023 May 1:569:111859. DOI:10.1016/j.chemphys.2023.111859

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目录（续）

Chemical physics. 2023 Jan 1:564:111754. DOI:10.1016/j.chemphys.2022.111754

Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

基于监督学习和扰动计算的SARS-CoV-2主要蛋白酶潜在抑制剂的研究

Trung Hai Nguyen,Nguyen Minh Tam,Mai Van Tuan et al.

Chemical physics. 2023 Jan 1:564:111709. DOI:10.1016/j.chemphys.2022.111709

Ultrafast Excited-State Dynamics of Thiazole Orange

噻唑橙的超快激发态动力学

Zenan Zhao,Simin Cao,Haoyang Li et al.

Chemical physics. 2022 Jan 15:553:111392. DOI:10.1016/j.chemphys.2021.111392