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Structural Chemistry|June 26, 2023
Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical studyJian Yang, Xinqing Wang, Shuangshuang Ji, et al.
Structural Chemistry|March 28, 2020
A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis setMarwan Dakkouri, Volker Typke
Structural Chemistry|May 3, 2022
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19Somdutt Mujwar, Ranjit K Harwansh
Structural Chemistry|April 18, 2022
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation studyJignesh Prajapati, Rohit Patel, Priyashi Rao, et al.
Structural Chemistry|July 12, 2022
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approachOssama Daoui, Souad Elkhattabi, Samir Chtita
Structural Chemistry|January 30, 2018
Monosubstituted Phenylboronic Acids, R-B(OH)2 (R = C6H5, C6H4CH3, C6H4NH2, C6H4OH, and C6H4F): A Computational InvestigationNiny Z Rao, Joseph D Larkin, Charles W Bock
Structural Chemistry|February 1, 2023
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFTJúlia Vaz Schultz, Mariana Zancan Tonel, Mirkos Ortiz Martins, et al.
Structural Chemistry|August 11, 2012
Theoretical studies of a singlet oxygen-releasing dioxapaddlane (1,4-diicosa naphthalene-1,4-endoperoxide)Alvaro Castillo, Alexander Greer
Structural Chemistry|October 27, 2020
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculationJie Pang, Shan Gao, Zengxian Sun, et al.
Structural Chemistry|January 13, 2021
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking studyH R Abd El-Mageed, Doaa A Abdelrheem, Shimaa A Ahmed, et al.
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