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