| |
original article |
Date |
Title |
Authors Max. 6 Authors |
| 1 |
[GO] |
2022―Dec―13 |
Identification of possible binding modes of SARS-CoV-2 spike N-terminal domain for ganglioside GM1 |
Tanushree Das, Chaitali Mukhopadhyay |
| 2 |
[GO] |
2022―Nov―05 |
Infrared spectra of the SARS-CoV-2 spike receptor-binding domain: Molecular dynamics simulations |
Jianbin Du, Ning Yao, Xiangyun Ma, Huijie Wang, Qifeng Li, Zhifang Feng |
| 3 |
[GO] |
2022―Apr―30 |
Constructing high-accuracy theoretical Raman spectra of SARS-CoV-2 spike proteins based on a large fragment method |
Shuang Ni, Qiang Yang, Jinling Huang, Minjie Zhou, Lai Wei, Yue Yang, Jiaxin Wen, Wenbo Mo, Wei Le, Daojian Qi, Lei Jin, Bo Li, Zongqin Zhao, Kai Du |
| 4 |
[GO] |
2022―Apr―21 |
Unraveling the Binding Mechanism of the Active Form of Remdesivir to RdRp of SARS-CoV-2 and Designing New Potential Analogues: Insights from Molecular Dynamics Simulations |
Muhammad Arba, Nicholas Paradis, Setyanto T. Wahyudi, Dylan J. Brunt, Katherine R. Hausman, Phillip M. Lakernick, Mursalin Singh, Chun Wu |
| 5 |
[GO] |
2022―Feb―22 |
Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations |
Junichi Ono, Uika Koshimizu, Yoshifumi Fukunishi, Hiromi Nakai |
| 6 |
[GO] |
2022―Jan―30 |
Investigation of bond orientational order of new Schiff base and theoretical study on Covid-19 Activity: A molecular dynamics based on DFT and molecular docking analysis |
Ali Yildirim, FA Celik, Musa Çıbuk, Engin Yilmaz |
| 7 |
[GO] |
2021―Dec―18 |
Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition |
Julia J. Liang, Eleni Pitsillou, Katherine Ververis, Victor Guallar, Andrew Hung, Tom C. Karagiannis |
| 8 |
[GO] |
2021―Jul―14 |
Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro |
Roman S. Tumskiy, Anastasiia V. Tumskaia |
| 9 |
[GO] |
2021―Jun―10 |
Dynamic properties of SARS-CoV and SARS-CoV-2 RNA-dependent RNA polymerases studied by molecular dynamics simulations |
Satoru G. Itoh, Shoichi Tanimoto, Hisashi Okumura |
| 10 |
[GO] |
2021―May―08 |
Low Rotational Barriers for the Most Dynamically Active Methyl Groups in the Proposed Antiviral Drugs for Treatment of SARS-CoV-2, Apilimod and Tetrandrine |
Eugene Mamontov, Yongqiang Cheng, Luke L. Daemen, Alexander I. Kolesnikov, Anibal J. Ramirez-Cuesta, Matthew R. Ryder, Matthew B. Stone |
| 11 |
[GO] |
2021―Apr―09 |
In silico investigation of potential small molecule inhibitors of the SARS-CoV-2 nsp10-nsp16 methyltransferase complex |
Julia Liang, Eleni Pitsillou, Lucy Burbury, Andrew Hung, Tom C Karagiannis |
| 12 |
[GO] |
2021―Mar―23 |
In silico studies on stilbenolignan analogues as SARS-CoV-2 Mpro inhibitors |
Adnan Cetin |
| 13 |
[GO] |
2021―Mar―08 |
oInhibition of interferon-stimulated gene 15 and lysine 48-linked ubiquitin binding to the SARS-CoV-2 papain-like protease by small molecules: In silico studies |
Eleni Pitsillou, Julia Liang, Andrew Hung, Tom C Karagiannis |
| 14 |
[GO] |
2021―Mar―06 |
Biological Perspective of Thiazolide Derivatives against Mpro and MTase of SARS-CoV-2: Molecular Docking, DFT and MD Simulation Investigations |
Nouman Rasool, Farkhanda Yasmin, Shalini Sahai, Waqar Hussain, Hadiqa Inam, Arooj Arshad |
| 15 |
[GO] |
2021―Feb―21 |
Identification of high affinity and low molecular alternatives of boceprevir against SARS-CoV-2 main protease: a virtual screening approach |
Subhomoi Borkotoky, Manidipa Banerjee, Gyan Prakash Modi, Vikash Kumar Dubey |
| 16 |
[GO] |
2021―Jan―26 |
Exploring the New Potential Antiviral Constituents of Moringa oliefera for SARS-COV-2 Pathogenesis: An in Silico Molecular Docking and Dynamic Studies |
Shabbir Muhammad, Sayyeda Hira Hassan, Abdullah G. Al-Sehemi, Hafiz Abdullah Shakir, Muhammad Khan, Muhammad Irfan, Javed Iqbal |
| 17 |
[GO] |
2020―Dec―19 |
Unraveling the Origin of Interactions of Hydroxychloroquine with the Receptor-Binding Domain of SARS-CoV-2 in Aqueous Medium |
Santanu Santra, Santanab Giri, Madhurima Jana |
| 18 |
[GO] |
2020―Nov―15 |
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets |
Liya Thurakkal, Satyam Singh, Rajarshi Roy, Parimal Kar, Sushabhan Sadhukhan, Mintu Porel |
| 19 |
[GO] |
2020―Oct―07 |
Identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens: A molecular docking study |
Marco Alfaro, Ignacio Alfaro, Constanza Angel |
| 20 |
[GO] |
2020―Aug―30 |
Computed optical spectra of SARS-CoV-2 proteins |
Zhuo Li, Jonathan D. Hirst |
| 21 |
[GO] |
2020―Aug―09 |
Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19 |
Samaneh Bagheri Novir, Mohammad Reza Aram |
| 22 |
[GO] |
2020―Jun―30 |
Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study |
Pius T. Mpiana, Koto-te-Nyiwa Ngbolua, Damien S.T. Tshibangu, Jason T. Kilembe, Benjamin Z. Gbolo, Domaine T. Mwanangombo, Clement L. Inkoto, Emmanuel M. Lengbiye, Clement M. Mbadiko, Aristote Matondo, Gedeon N. Bongo, Dorothée D. Tshilanda |
| 23 |
[GO] |
2020―Apr―18 |
Identification of Potential Binders of the Main Protease 3CLpro of the COVID-19 via Structure-Based Ligand Design and Molecular Modeling |
Marina Macchiagodena, Marco Pagliai, Piero Procacci |
