| |
original article |
Date |
Title |
Authors All Authors |
| 1 |
[GO] |
2024―Sep―13 |
MMFA-DTA: Multimodal Feature Attention Fusion Network for Drug-Target Affinity Prediction for Drug Repurposing Against SARS-CoV-2 |
Guanxing Chen, Haohuai He, Qiujie Lv, Lu Zhao, Calvin Yu-Chian Chen |
| 2 |
[GO] |
2023―May―29 |
Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets |
Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney |
| 3 |
[GO] |
2023―Mar―16 |
Conformational Behavior of SARS-Cov-2 Spike Protein Variants: Evolutionary Jumps in Sequence Reverberate in Structural Dynamic Differences |
Alice Triveri, Emanuele Casali, Elena Frasnetti, Filippo Doria, Francesco Frigerio, Fabrizio Cinquini, et al. (+5) Silvia Pavoni, Elisabetta Moroni, Filippo Marchetti, Stefano A. Serapian, Giorgio Colombo |
| 4 |
[GO] |
2022―Sep―15 |
When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy |
Emma Goulard Coderc de Lacam, Marharyta Blazhynska, Haochuan Chen, James C. Gumbart, Christophe Chipot |
| 5 |
[GO] |
2022―Jul―07 |
How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur |
Goran Giudetti, Igor Polyakov, Bella L. Grigorenko, Shirin Faraji, Alexander V. Nemukhin, Anna I. Krylov |
| 6 |
[GO] |
2022―May―13 |
Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition |
Carlos A. Ramos-Guzmán, José Luis Velázquez-Libera, J. Javier Ruiz-Pernía, Iñaki Tuñón |
| 7 |
[GO] |
2022―May―13 |
Correction to “Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern” |
Seonghan Kim, Yi Liu, Zewei Lei, Jeffrey Dicker, Yiwei Cao, X. Frank Zhang, Wonpil Im |
| 8 |
[GO] |
2022―Mar―14 |
How Ethanolic Disinfectants Disintegrate Coronavirus Model Membranes: A Dissipative Particle Dynamics Simulation Study |
Tianhang Zhou, Zhenghao Wu, Shubhadip Das, Hossein Eslami, Florian Müller-Plathe |
| 9 |
[GO] |
2021―Dec―03 |
Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern |
Seonghan Kim, Yi Liu, Zewei Lei, Jeffrey Dicker, Yiwei Cao, X. Frank Zhang, Wonpil Im |
| 10 |
[GO] |
2021―Sep―16 |
Dynamic Interactions of Fully Glycosylated SARS-CoV-2 Spike Protein with Various Antibodies |
Yiwei Cao, Yeol Kyo Choi, Martin Frank, Hyeonuk Woo, Sang-Jun Park, Min Sun Yeom, et al. (+2) Chaok Seok, Wonpil Im |
| 11 |
[GO] |
2021―Sep―13 |
Computational Study on the Function of Palmitoylation on the Envelope Protein in SARS-CoV-2 |
Shengjie Sun, Chitra Karki, Javier Aguilera, Alan E. Lopez Hernandez, Jianjun Sun, Lin Li |
| 12 |
[GO] |
2021―Aug―12 |
Perturbation of ACE2 Structural Ensembles by SARS-CoV-2 Spike Protein Binding |
Arzu Uyar, Alex Dickson |
| 13 |
[GO] |
2021―Jun―17 |
Dynamic Profiling of Binding and Allosteric Propensities of the SARS-CoV-2 Spike Protein with Different Classes of Antibodies: Mutational and Perturbation-Based Scanning Reveals the Allosteric Duality of Functionally Adaptable Hotspots |
Gennady Verkhivker, Steve Agajanian, Deniz Oztas, Grace Gupta |
| 14 |
[GO] |
2021―Mar―10 |
Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral Membrane |
Yeol Kyo Choi, Yiwei Cao, Martin Frank, Hyeonuk Woo, Sang-Jun Park, Min Sun Yeom, et al. (+3) Tristan I. Croll, Chaok Seok, Wonpil Im |
| 15 |
[GO] |
2020―Oct―22 |
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease |
Marina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, Guido Guarnieri, Francesco Iannone, Piero Procacci |
