Computational Study on the Dynamics of Mycobacterium Tuberculosis RNA Polymerase Assembly.
PMID:35922622
ScanNet: an interpretable geometric deep learning model for structure-based protein binding site prediction.
PMID:35637310
Small Molecule Agents Targeting PD-1 Checkpoint Pathway for Cancer Immunotherapy: Mechanisms of Action and Other Considerations for Their Advanced Development.
PMID:35585982
Computational analysis of hot spots and binding mechanism in the PD-1/PD-L1 interaction.
PMID:35516311
Functional inhibition of c-Myc using novel inhibitors identified through "hot spot" targeting.
PMID:35378126
Rapid Rational Design of Cyclic Peptides Mimicking Protein-Protein Interfaces.
PMID:35298817
Modeling the MreB-CbtA Interaction to Facilitate the Prediction and Design of Candidate Antibacterial Peptides.
PMID:35155572
Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV.
PMID:35153334
Prediction of Protein-Protein Binding Affinities from Unbound Protein Structures.
PMID:34888728
Computational Screening for the Anticancer Potential of Seed-Derived Antioxidant Peptides: A Cheminformatic Approach.
PMID:34885982
Improve hot region prediction by analyzing different machine learning algorithms.
PMID:34696728
NbX: Machine Learning-Guided Re-Ranking of Nanobody-Antigen Binding Poses.
PMID:34681192
The investigation of nonsynonymous SNPs of human SLC6A4 gene associated with depression: An in silico approach.
PMID:34466701
In silico Approaches for the Design and Optimization of Interfering Peptides Against Protein-Protein Interactions.
PMID:33996914
Three-Finger Toxins from Brazilian Coral Snakes: From Molecular Framework to Insights in Biological Function.
PMID:33946590
Direct targeting of β-catenin in the Wnt signaling pathway: Current progress and perspectives.
PMID:33475177
Identification of the Primary Factors Determining theSpecificity of Human VKORC1 Recognition by Thioredoxin-Fold Proteins.
PMID:33466919
Biophysical characterization of the ETV6 PNT domain polymerization interfaces.
PMID:33450226
HISNAPI: a bioinformatic tool for dynamic hot spot analysis in nucleic acid-protein interface with a case study.
PMID:33406224
Surveying the Side-Chain Network Approach to Protein Structure and Dynamics: The SARS-CoV-2 Spike Protein as an Illustrative Case.
PMID:33392257
Scanning Protein Surfaces with DNA-Encoded Libraries.
PMID:33295694
Rapid in silico Design of Potential Cyclic Peptide Binders Targeting Protein-Protein Interfaces.
PMID:33134275
NMR Spectroscopy of supramolecular chemistry on protein surfaces.
PMID:33093929
Predicting Hot Spot Residues at Protein-DNA Binding Interfaces Based on Sequence Information.
PMID:33068261
SPOTONE: Hot Spots on Protein Complexes with Extremely Randomized Trees via Sequence-Only Features.
PMID:33019775
Chemometric Models of Differential Amino Acids at the Navα and Navβ Interface of Mammalian Sodium Channel Isoforms.
PMID:32756517
The oncogenic potential of small nuclear ribonucleoprotein polypeptide G: a comprehensive and perspective view.
PMID:31814883
Structural and Computational Characterization of Disease-Related Mutations Involved in Protein-Protein Interfaces.
PMID:30934865
Review: Precision medicine and driver mutations: Computational methods, functional assays and conformational principles for interpreting cancer drivers.
PMID:30921324
Protein-Imprinted Polymers: The Shape of Things to Come?
PMID:30880872
Methods for Discovering and Targeting Druggable Protein-Protein Interfaces and Their Application to Repurposing.
PMID:30547433
Computer aided design of FtsZ targeting oligopeptides†.
PMID:30405903
Small-molecule CaVα1⋅CaVβ antagonist suppresses neuronal voltage-gated calcium-channel trafficking.
PMID:30355767
Machine Learning Approaches for Protein⁻Protein Interaction Hot Spot Prediction: Progress and Comparative Assessment.
PMID:30287797
Protein-RNA interactions: structural characteristics and hotspot amino acids.
PMID:30093489
The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD).
PMID:29879980
Using Peptidomimetics and Constrained Peptides as Valuable Tools for Inhibiting Protein⁻Protein Interactions.
PMID:29671834
A New Class of Antiretroviral Enabling Innate Immunity by Protecting APOBEC3 from HIV Vif-Dependent Degradation.
PMID:29609878
Structural modelling of the DNAJB6 oligomeric chaperone shows a peptide-binding cleft lined with conserved S/T-residues at the dimer interface.
PMID:29581438
Defining Pharmacological Targets by Analysis of Virus-Host Protein Interactions.
PMID:29459033
Emerging Concepts in TCR Specificity: Rationalizing and (Maybe) Predicting Outcomes.
PMID:28923982
A Computational Investigation of Small-Molecule Engagement of Hot Spots at Protein-Protein Interaction Interfaces.
PMID:28766941
Prediction of Protein Hotspots from Whole Protein Sequences by a Random Projection Ensemble System.
PMID:28718782
Characterizing the Hot Spots Involved in RON-MSPβ Complex Formation Using In Silico Alanine Scanning Mutagenesis and Molecular Dynamics Simulation.
PMID:28507948
Systematic substitutions at BLIP position 50 result in changes in binding specificity for class A β-lactamases.
PMID:28264645
Small Molecules Engage Hot Spots through Cooperative Binding To Inhibit a Tight Protein-Protein Interaction.
PMID:28186725
BLIP-II Employs Differential Hotspot Residues To Bind Structurally Similar Staphylococcus aureus PBP2a and Class A β-Lactamases.
PMID:28182405
A novel index of protein-protein interface propensity improves interface residue recognition.
PMID:28155660
Cardiac Troponin and Tropomyosin: Structural and Cellular Perspectives to Unveil the Hypertrophic Cardiomyopathy Phenotype.
PMID:27721798
Modeling of both shared and distinct interactions between MIF and its homologue D-DT with their common receptor CD74.
PMID:27573366
Surface energetics and protein-protein interactions: analysis and mechanistic implications.
PMID:27050828
Small molecules, big targets: drug discovery faces the protein-protein interaction challenge.
PMID:27050677
Structure-activity relationship of the peptide binding-motif mediating the BRCA2:RAD51 protein-protein interaction.
PMID:26992456
Dissociation of a Dynamic Protein Complex Studied by All-Atom Molecular Simulations.
PMID:26910424
Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell.
PMID:26807783
An Intriguing Correlation Based on the Superimposition of Residue Pairs with Inhibitors that Target Protein-Protein Interfaces.
PMID:26730437
Are protein-protein interfaces special regions on a protein's surface?
PMID:26723634
Co-Occurring Atomic Contacts for the Characterization of Protein Binding Hot Spots.
PMID:26675422
Lessons from Hot Spot Analysis for Fragment-Based Drug Discovery.
PMID:26538314
PPCheck: A Webserver for the Quantitative Analysis of Protein-Protein Interfaces and Prediction of Residue Hotspots.
PMID:26448684
Developing multi-target therapeutics to fine-tune the evolutionary dynamics of the cancer ecosystem.
PMID:26441664
Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
PMID:26368531
New Frontiers in Druggability.
PMID:26230724
The Contribution of Missense Mutations in Core and Rim Residues of Protein-Protein Interfaces to Human Disease.
PMID:26173036
The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins.
PMID:25855957
Hotspots in an obligate homodimeric anticancer target. Structural and functional effects of interfacial mutations in human thymidylate synthase.
PMID:25798950
Interolog interfaces in protein-protein docking.
PMID:25740680
Targeting protein-protein interactions in hematologic malignancies: still a challenge or a great opportunity for future therapies?
PMID:25510283
ECMIS: computational approach for the identification of hotspots at protein-protein interfaces.
PMID:25228146
Understanding the interaction determinants of CAPN1 inhibition by CAST4 from bovines using molecular modeling techniques.
PMID:25215589
VASP-E: specificity annotation with a volumetric analysis of electrostatic isopotentials.
PMID:25166865
Structural insights for HIV-1 therapeutic strategies targeting Vif.
PMID:25124760
Prediction of hot spots in protein interfaces using extreme learning machines with the information of spatial neighbour residues.
PMID:25075532
Protein painting reveals solvent-excluded drug targets hidden within native protein-protein interfaces.
PMID:25048602
Role of β-lactamase residues in a common interface for binding the structurally unrelated inhibitory proteins BLIP and BLIP-II.
PMID:24947275
Modeling protein assemblies in the proteome.
PMID:24445405
Molecular simulations of a dynamic protein complex: role of salt-bridges and polar interactions in configurational transitions.
PMID:24268153
Specialized Dynamical Properties of Promiscuous Residues Revealed by Simulated Conformational Ensembles.
PMID:24250278
Characterizing changes in the rate of protein-protein dissociation upon interface mutation using hotspot energy and organization.
PMID:24039569
Trastuzumab-Peptide interactions: mechanism and application in structure-based ligand design.
PMID:23955267
The extended transmembrane Orai1 N-terminal (ETON) region combines binding interface and gate for Orai1 activation by STIM1.
PMID:23943619
Identification of small-molecule binding pockets in the soluble monomeric form of the Aβ42 peptide.
PMID:23883055
Alternative splicing tends to avoid partial removals of protein-protein interaction sites.
PMID:23758645
Druggable orthosteric and allosteric hot spots to target protein-protein interactions.
PMID:23713780
Analysis of conformational motions and residue fluctuations for Escherichia coli ribose-binding protein revealed with elastic network models.
PMID:23698778
Evolutionary, physicochemical, and functional mechanisms of protein homooligomerization.
PMID:23663963
Comprehensive experimental and computational analysis of binding energy hot spots at the NF-κB essential modulator/IKKβ protein-protein interface.
PMID:23506214
Predicting where small molecules bind at protein-protein interfaces.
PMID:23505538
Structure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive review.
PMID:23384594
Inferring homologous protein-protein interactions through pair position specific scoring matrix.
PMID:23367879
Max Bergmann lecture protein epitope mimetics in the age of structural vaccinology.
PMID:23349031
Optimization of CD4/gp120 inhibitors by thermodynamic-guided alanine-scanning mutagenesis.
PMID:23066870
Correlating protein hot spot surface analysis using ProBiS with simulated free energies of protein-protein interfacial residues.
PMID:23009716
A unifying motif of intermolecular cooperativity in protein associations.
PMID:22791307
Structural analysis of B-cell epitopes in antibody:protein complexes.
PMID:22784991
PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure.
PMID:22523085
An analysis of B-cell epitope discontinuity.
PMID:22520973
Corresponding functional dynamics across the Hsp90 Chaperone family: insights from a multiscale analysis of MD simulations.
PMID:22457611
Progressive dry-core-wet-rim hydration trend in a nested-ring topology of protein binding interfaces.
PMID:22452998
Roles of residues in the interface of transient protein-protein complexes before complexation.
PMID:22451863
A hot-spot motif characterizes the interface between a designed ankyrin-repeat protein and its target ligand.
PMID:22325262
Computational prediction of protein hot spot residues.
PMID:22316154
Fast and accurate modeling of protein-protein interactions by combining template-interface-based docking with flexible refinement.
PMID:22275112
Identification of a small molecule that modulates platelet glycoprotein Ib-von Willebrand factor interaction.
PMID:22232560
Small-molecule inhibitor starting points learned from protein-protein interaction inhibitor structure.
PMID:22210869
Expanding the conformational selection paradigm in protein-ligand docking.
PMID:22183530
Rationalizing tight ligand binding through cooperative interaction networks.
PMID:22087588
HotRegion: a database of predicted hot spot clusters.
PMID:22080558
Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif.
PMID:21961043
Mutations in protein-binding hot-spots on the hub protein Smad3 differentially affect its protein interactions and Smad3-regulated gene expression.
PMID:21949838
Transient pockets on XIAP-BIR2: toward the characterization of putative binding sites of small-molecule XIAP inhibitors.
PMID:21877153
Critical residue that promotes protein dimerization: a story of partially exposed Phe25 in 14-3-3σ.
PMID:21870863
Rigorous assessment and integration of the sequence and structure based features to predict hot spots.
PMID:21798070
Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity.
PMID:21789034
DBAC: a simple prediction method for protein binding hot spots based on burial levels and deeply buried atomic contacts.
PMID:21689480
Structural similarity and classification of protein interaction interfaces.
PMID:21589874
Charged residues at protein interaction interfaces: unexpected conservation and orchestrated divergence.
PMID:21563227
Role of hydration in collagen recognition by bacterial adhesins.
PMID:21539794
WildSpan: mining structured motifs from protein sequences.
PMID:21453542
In silico modeling of pH-optimum of protein-protein binding.
PMID:21287623
A screen to identify small molecule inhibitors of protein-protein interactions in mycobacteria.
PMID:21281130
Pyrrole-based scaffolds for turn mimics.
PMID:21268601
The T cell receptor beta-chain second complementarity determining region loop (CDR2beta governs T cell activation and Vbeta specificity by bacterial superantigens.
PMID:21127057
Assessing energetic contributions to binding from a disordered region in a protein-protein interaction.
PMID:20836565
Nanoimaging for prion related diseases.
PMID:20724837
Open source tool for prediction of genome wide protein-protein interaction network based on ortholog information.
PMID:20684769
Protein subunit interfaces: A statistical analysis of hot spots in Sm proteins.
PMID:20652820
Computational alanine scanning with linear scaling semiempirical quantum mechanical methods.
PMID:20544968
Conserved residue clusters at protein-protein interfaces and their use in binding site identification.
PMID:20507585
Sequence and structure continuity of evolutionary importance improves protein functional site discovery and annotation.
PMID:20506260
Protein binding hot spots and the residue-residue pairing preference: a water exclusion perspective.
PMID:20462403
CCRXP: exploring clusters of conserved residues in protein structures.
PMID:20457748
HotPoint: hot spot prediction server for protein interfaces.
PMID:20444871
Prediction of protein-protein interaction sites using electrostatic desolvation profiles.
PMID:20441756
APIS: accurate prediction of hot spots in protein interfaces by combining protrusion index with solvent accessibility.
PMID:20377884
ProBiS algorithm for detection of structurally similar protein binding sites by local structural alignment.
PMID:20305268
The overlap of small molecule and protein binding sites within families of protein structures.
PMID:20140189
Tradeoff between stability and multispecificity in the design of promiscuous proteins.
PMID:20041208
Prediction of protein-protein interaction sites using an ensemble method.
PMID:20015386
PCRPi: Presaging Critical Residues in Protein interfaces, a new computational tool to chart hot spots in protein interfaces.
PMID:20008102
Prediction of hot spot residues at protein-protein interfaces by combining machine learning and energy-based methods.
PMID:19878545
Investigation of the interaction between the large and small subunits of potato ADP-glucose pyrophosphorylase.
PMID:19876371
A tool for calculating binding-site residues on proteins from PDB structures.
PMID:19650927
Empirical estimation of the energetic contribution of individual interface residues in structures of protein-protein complexes.
PMID:19479323
Evaluating docking methods for prediction of binding affinities of small molecules to the G protein betagamma subunits.
PMID:19434844
A feature-based approach to modeling protein-protein interaction hot spots.
PMID:19273533
Energetic determinants of protein binding specificity: insights into protein interaction networks.
PMID:19253304
Knitting and untying the protein network: modulation of protein ensembles as a therapeutic strategy.
PMID:19241367
A survey of available tools and web servers for analysis of protein-protein interactions and interfaces.
PMID:19240123
Analysis of oligomeric proteins during unfolding by pH and temperature.
PMID:19205760
'Double water exclusion': a hypothesis refining the O-ring theory for the hot spots at protein interfaces.
PMID:19179356
The oligomerization of OxyR in Escherichia coli.
PMID:19177355
E9-Im9 colicin DNase-immunity protein biomolecular association in water: a multiple-copy and accelerated molecular dynamics simulation study.
PMID:19053689
Identification of hot-spot residues in protein-protein interactions by computational docking.
PMID:18939967
Homology modelling of protein-protein complexes: a simple method and its possibilities and limitations.
PMID:18844985
Protein-DNA interactions: structural, thermodynamic and clustering patterns of conserved residues in DNA-binding proteins.
PMID:18801847
Insights into subunit interactions in the heterotetrameric structure of potato ADP-glucose pyrophosphorylase.
PMID:18641076
PRISM: protein-protein interaction prediction by structural matching.
PMID:18592198
Hot-spot residues at the E9/Im9 interface help binding via different mechanisms.
PMID:18546205
MAGIIC-PRO: detecting functional signatures by efficient discovery of long patterns in protein sequences.
PMID:18314547
Restricted mobility of conserved residues in protein-protein interfaces in molecular simulations.
PMID:18227135
The modular organization of domain structures: insights into protein-protein binding.
PMID:18069884
HotSprint: database of computational hot spots in protein interfaces.
PMID:17959648
Characterization of protein hubs by inferring interacting motifs from protein interactions.
PMID:17941705
Spatial chemical conservation of hot spot interactions in protein-protein complexes.
PMID:17925020
Characterization of protein-protein interfaces.
PMID:17851740
Ion pairs in non-redundant protein structures.
PMID:17762142
Thermodynamically reengineering the listerial invasion complex InlA/E-cadherin.
PMID:17715295
Recognizing protein-protein interfaces with empirical potentials and reduced amino acid alphabets.
PMID:17662112
Protein-protein interaction hotspots carved into sequences.
PMID:17630824
Identification of hot regions in protein-protein interactions by sequential pattern mining.
PMID:17570867
Characterization of protomer interfaces in HslV protease; the bacterial homologue of 20S proteasome.
PMID:17522969
AGGRESCAN: a server for the prediction and evaluation of "hot spots" of aggregation in polypeptides.
PMID:17324296
Structural basis of T-cell specificity and activation by the bacterial superantigen TSST-1.
PMID:17268555
Association of putative concave protein-binding sites with the fluctuation behavior of residues.
PMID:17008715
MAGIIC-PRO: detecting functional signatures by efficient discovery of long patterns in protein sequences.
PMID:16845025
Long-range cooperative binding effects in a T cell receptor variable domain.
PMID:16788072
Protein interaction networks in plants.
PMID:16575597
Structural basis of affinity maturation and intramolecular cooperativity in a protein-protein interaction.
PMID:16338406
Oligomeric protein structure networks: insights into protein-protein interactions.
PMID:16336694
Variation in structural location and amino acid conservation of functional sites in protein domain families.
PMID:16122386
PRISM: protein interactions by structural matching.
PMID:15991339
How similar are protein folding and protein binding nuclei? Examination of vibrational motions of energy hot spots and conserved residues.
PMID:15596504