Supplemental material
Journal of Biomolecular Structure and Dynamics
Volume 38, 2020 - Issue 13
Reprints and Corporate Permissions
Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?
To request a reprint or corporate permissions for this article, please click on the relevant link below:
Academic Permissions
Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?
Obtain permissions instantly via Rightslink by clicking on the button below:
If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.
Related Research Data
The Active Conformation of the PAK1 Kinase Domain
Source:
Elsevier BV
Adaptive stochastic methods for sampling driven molecular systems
Source:
AIP Publishing
Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations
Source:
Elsevier BV
Advances in the 1-phenanthryl-tetrahydroisoquinoline series of PAK4 inhibitors: potent agents restrain tumor cell growth and invasion
Source:
Royal Society of Chemistry (RSC)
Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window
Source:
American Chemical Society (ACS)
Requirement for PAK4 in the anchorage-independent growth of human cancer cell lines.
Source:
Elsevier BV
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
Source:
American Chemical Society (ACS)
Stabilization of Microtubules by Taxane Diterpenoids: Insight from Docking and MD simulations
Source:
Springer Nature
Molecular simulation of N-acetylneuraminic acid analogs and molecular dynamics studies of cholera toxin-Neu5Gc complex
Source:
Informa UK Limited
Inhibitors of p21-Activated Kinases (PAKs)
Source:
American Chemical Society (ACS)
Molecular Pathways: Targeting the Kinase Effectors of RHO-Family GTPases
Source:
American Association for Cancer Research (AACR)
Structure-based functional site recognition for p21-activated kinase 4
Source:
Springer Nature
Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors
Source:
American Chemical Society (ACS)
PAK4 kinase-mediated SCG10 phosphorylation involved in gastric cancer metastasis
Source:
Springer Nature
Probing a dipeptide-based supramolecular assembly as an efficient camptothecin delivering carrier for cancer therapy: computational simulations and experimental validations
Source:
Royal Society of Chemistry (RSC)
Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors
Source:
American Chemical Society (ACS)
Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors
Source:
Royal Society of Chemistry (RSC)
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
Source:
American Chemical Society (ACS)
Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations
Source:
Informa UK Limited
Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
Source:
American Chemical Society (ACS)
Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations
Source:
American Chemical Society (ACS)
MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions
Source:
American Chemical Society (ACS)
Design, synthesis and biological evaluation of 1-phenanthryl-tetrahydroisoquinoline derivatives as novel p21-activated kinase 4 (PAK4) inhibitors
Source:
Royal Society of Chemistry (RSC)
In silico approach to support that p-nitrophenol monooxygenase from Arthrobacter sp. strain JS443 catalyzes the initial two sequential monooxygenations
Source:
Springer Nature
Pharmacophore identification of PAK4 inhibitors
Source:
Informa UK Limited
Molecular dynamics algorithms for path integrals at constant pressure
Source:
AIP Publishing
Visualization and analysis of non-covalent contacts using the Protein Contacts Atlas
Source:
Springer Nature
Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation
Source:
Taylor & Francis
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
Source:
Springer Nature
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
Source:
American Chemical Society (ACS)
Computational Insight into p21-Activated Kinase 4 Inhibition: A Combined Ligand- and Structure-Based Approach
Source:
Wiley-Blackwell
The structural basis of protein acetylation by the p300/CBP transcriptional coactivator
Source:
Springer Nature
Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation
Source:
Taylor & Francis
Design, synthesis, structure-activity relationships study and X-ray crystallography of 3-substituted-indolin-2-one-5-carboxamide derivatives as PAK4 inhibitors
Source:
Elsevier BV
Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease
Source:
Springer Nature
Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model
Source:
American Chemical Society (ACS)
Linking provided by
