| |
original article |
Date |
Title |
Authors All 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, et al. (+8) 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, et al. (+2) 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, et al. (+6) 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 |
