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4 articles related to "Interaction Fingerprints"

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Articles

Original Research

Published on 27 Mar 2024

Modeling of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-2 considering the protein flexibility by using molecular dynamics and cross-docking

in Biological Modeling and Simulation

Jorge Luis Valdés-Albuernes
Erbio Díaz-Pico
Sergio Alfaro
Julio Caballero

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2024.1374364

3,193 views
8 citations

Original Research

Published on 23 Jun 2023

Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein flexibility by using molecular dynamics and cross-docking

in Biological Modeling and Simulation

Luis Castillo-Campos
José Luis Velázquez-Libera
Julio Caballero

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1215499

4,194 views
4 citations

Original Research

Published on 30 May 2025

Evaluating the multitargeted potency of Pixuvri against cell cycle regulation proteins in cervical cancer

in Cancer Molecular Targets and Therapeutics

Mohammed Ali Alshehri
Hadil Alahdal
Akram Ahmed Aloqbi
Afnan Mohammed Shakoori
Ghadir Sindi
Rehab M. Bagadood
Nida Alsaffar
Mohammad Ahmad Alobaidy
Noof Abdulrahman Alrabiah
Md Khursheed

Frontiers in Oncology

doi 10.3389/fonc.2025.1598883

1,932 views

Original Research

Published on 24 May 2019

Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

in Biological Modeling and Simulation

Daria B. Kokh
Tom Kaufmann
Bastian Kister
Rebecca C. Wade

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2019.00036

11,487 views
53 citations