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References from Ligands binding diffusively to protein target act as inhibitors of protein-protein interactions. Local targets link to admitted publications; unresolved targets remain external evidence.
Encephalitic alphaviruses
10.1016/j.vetmic.2009.08.023 · 2010 · External reference
Venezuelan equine encephalitis virus capsid-the clever caper
10.3390/v9100279 · 2017 · External reference
Endemic Venezuelan equine encephalitis in the Americas: hidden under the dengue umbrella
10.2217/fvl.11.50 · 2011 · External reference
Venezuelan equine Encephalitis virus capsid protein forms a tetrameric complex with CRM1 and importin alpha/beta that obstructs nuclear pore complex function
10.1128/jvi.02554-09 · 2010 · External reference
Venezuelan equine encephalitis virus capsid protein inhibits nuclear import in Mammalian but not in mosquito cells
10.1128/jvi.02330-07 · 2008 · External reference
Structural biology and regulation of protein import into the nucleus
10.1016/j.jmb.2015.10.023 · 2016 · External reference
Types of nuclear localization signals and mechanisms of protein import into the nucleus
10.1186/s12964-021-00741-y · 2021 · External reference
Novel inhibitors targeting Venezuelan equine encephalitis virus capsid protein identified using in silico structure-based-drug-design
10.1038/s41598-017-17672-9 · 2017 · External reference
Controlling the gatekeeper: therapeutic targeting of nuclear transport
10.3390/cells7110221 · 2018 · External reference
Venezuelan equine encephalitis virus variants lacking transcription inhibitory functions demonstrate highly attenuated phenotype
10.1128/jvi.02252-14 · 2015 · External reference
Binding of venezuelan equine encephalitis virus inhibitors to importin-alpha receptors explored with all-atom replica exchange molecular dynamics
10.1021/acs.jpcb.3c00429 · 2023 · External reference
Binding of viral nuclear localization signal peptides to importin-α nuclear transport protein
10.1016/j.bpj.2023.07.024 · 2023 · External reference
Competitive binding of viral nuclear localization signal peptide and inhibitor ligands to importin-α nuclear transport protein
10.1021/acs.jcim.4c00626 · 2024 · External reference
Binding of inhibitors to nuclear localization signal peptide from venezuelan equine encephalitis virus capsid protein explored with all-atom replica exchange molecular dynamics
2024 · External reference
CHARMM36m: an improved force field for folded and intrinsically disordered proteins
10.1038/nmeth.4067 · 2017 · External reference
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone ϕ, ψ and side-chain χ(1) and χ(2) dihedral angles
10.1021/ct300400x · 2012 · External reference
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges
10.1021/ci3003649 · 2012 · External reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · 1983 · External reference
All-atom empirical potential for molecular modeling and dynamics studies of proteins
10.1021/jp973084f · 1998 · External reference
Replica exchange with solute scaling: a more efficient version of replica exchange with solute tempering (REST2)
10.1021/jp204407d · 2011 · External reference
Does replica exchange with solute tempering efficiently sample Aβ peptide conformational ensembles?
10.1021/acs.jctc.6b00660 · 2016 · External reference
Scalable molecular dynamics on CPU and GPU architectures with NAMD
10.1063/5.0014475 · 2020 · External reference
VMD: visual molecular dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
Peptide folding: when simulation meets experiment
10.1002/(sici)1521-3773(19990115)38:1/2<236::aid-anie236>3.0.co;2-m · 1999 · External reference
Computationally efficient methodology for atomic-level characterization of dendrimer-drug complexes: a comparison of amine- and acetyl-terminated PAMAM
10.1021/jp4000363 · 2013 · External reference
Exploring protein native states and large-scale conformational changes with a modified generalized born model
10.1002/prot.20033 · 2004 · External reference
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
10.1517/17460441.2015.1032936 · 2015 · External reference
Editorial guidelines for computational studies of ligand binding using MM/PBSA and MM/GBSA approximations wisely
10.1021/acs.jpcb.4c06614 · 2024 · External reference
AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
10.1002/jcc.21334 · 2010 · External reference
AutoDock Vina 1.2.0: new docking methods, expanded force field, and python bindings
10.1021/acs.jcim.1c00203 · 2021 · External reference
Nuclear localization signals and human disease
2009 · External reference
Nuclear uptake control of NF-kappa B by MAD-3, an I kappa B protein present in the nucleus
10.1002/j.1460-2075.1993.tb05646.x · 1993 · External reference
Selective modulation of dynamic protein complexes
10.1016/j.chembiol.2020.07.019 · 2020 · External reference
Conformational propensities of intrinsically disordered proteins influence the mechanism of binding and folding
10.1073/pnas.1512799112 · 2015 · External reference
The Interaction of FABP with Kapα
10.1371/journal.pone.0132138 · 2015 · External reference
Dissection of a nuclear localization signal
10.1074/jbc.m008522200 · 2001 · External reference
Nuclear localisation sequences of chloride intracellular channels 1 and 4 facilitate nuclear import via interactions with import mediator importin-α: an empirical and theoretical perspective
10.1002/jmr.2996 · 2023 · External reference
Applying absolute free energy perturbation molecular dynamics to diffusively binding ligands
10.1021/acs.jctc.5c00121 · 2025 · External reference
Simulation studies of the protein-water interface. I. Properties at the molecular resolution
10.1063/1.2198802 · 2006 · External reference