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Protein Allostery and Conformational Dynamics

https://doi.org/10.1021/acs.chemrev.5b00590

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inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.12385-4openalex-snapshot

Biophysics: Past, Present, and Future

inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00009-6openalex-snapshot

Design and Discovery of Kinase Inhibitors Using Docking Studies

inferred← citeshttps://doi.org/10.1016/b978-0-323-99507-8.00081-0openalex-snapshot

Combining AI, simulation, and experiment to map protein folding

inferred← citeshttps://doi.org/10.1016/b978-0-443-30042-4.00003-1openalex-snapshot

Molecular thermodynamics view of biomolecular recognition, signaling, and allostery

inferred← citeshttps://doi.org/10.1016/bs.apcsb.2026.04.008openalex-snapshot

Targeting kinases in neurodegenerative diseases and cancer: Structural insights and therapeutic strategies

inferred← citeshttps://doi.org/10.1016/bs.enz.2021.06.001openalex-snapshot

Allosteric and dynamic control of RNA-dependent RNA polymerase function and fidelity

inferred← citeshttps://doi.org/10.1016/bs.mie.2023.03.009openalex-snapshot

Biochemical methods to map and quantify allosteric motions in human glucokinase

inferred← citeshttps://doi.org/10.1016/j.abb.2017.05.002openalex-snapshot

Applications of NMR and computational methodologies to study protein dynamics

inferred← citeshttps://doi.org/10.1016/j.abb.2017.10.022openalex-snapshot

Insights on the conformational dynamics of human frataxin through modifications of loop-1

inferred← citeshttps://doi.org/10.1016/j.bbadva.2022.100041openalex-snapshot

Does Microsecond Active-Site Dynamics Primarily control Proteolytic Activity of Bromelain? Clues from Single Molecular Level Study with a Denaturant, a Stabilizer and a Macromolecular Crowder

inferred← citeshttps://doi.org/10.1016/j.bbagen.2019.07.008openalex-snapshot

Data-driven computational analysis of allosteric proteins by exploring protein dynamics, residue coevolution and residue interaction networks

inferred← citeshttps://doi.org/10.1016/j.bbamem.2017.01.025openalex-snapshot

Conformational transitions and interactions underlying the function of membrane embedded receptor protein kinases

inferred← citeshttps://doi.org/10.1016/j.bbrc.2020.01.144openalex-snapshot

Amide temperature coefficients in characterizing the allosteric effects of ligand binding on local stability in proteins

inferred← citeshttps://doi.org/10.1016/j.bpc.2022.106766openalex-snapshot

Allostery, and how to define and measure signal transduction

inferred← citeshttps://doi.org/10.1016/j.bpj.2016.11.2698openalex-snapshot

Deciphering General Characteristics of Residues Constituting Allosteric Communication Paths

inferred← citeshttps://doi.org/10.1016/j.bpj.2018.11.3133openalex-snapshot

Fatty Acids Compete with Aβ in Binding to Serum Albumin by Quenching Its Conformational Flexibility

inferred← citeshttps://doi.org/10.1016/j.bpj.2019.03.014openalex-snapshot

Conformational Dynamics of the HIV-Vif Protein Complex

inferred← citeshttps://doi.org/10.1016/j.bpj.2019.03.024openalex-snapshot

Allostery in Coagulation Factor VIIa Revealed by Ensemble Refinement of Crystallographic Structures

inferred← citeshttps://doi.org/10.1016/j.bpj.2019.08.015openalex-snapshot

Positive Cooperativity in Substrate Binding by Human Thymidylate Synthase

inferred← citeshttps://doi.org/10.1016/j.bpj.2020.12.010openalex-snapshot

Allosteric Pathways Originating at Cysteine Residues in Regulators of G-Protein Signaling Proteins

inferred← citeshttps://doi.org/10.1016/j.bpj.2021.05.022openalex-snapshot

Enhanced sampling protocol to elucidate fusion peptide opening of SARS-CoV-2 spike protein

inferred← citeshttps://doi.org/10.1016/j.bpj.2021.06.007openalex-snapshot

Allosteric regulation in CRISPR/Cas1-Cas2 protospacer acquisition mediated by DNA and Cas2

inferred← citeshttps://doi.org/10.1016/j.bpj.2021.11.2888openalex-snapshot

Distinct allosteric pathways in imidazole glycerol phosphate synthase from yeast and bacteria

inferred← citeshttps://doi.org/10.1016/j.bpj.2024.03.024openalex-snapshot

ATOMDANCE: Kernel-based denoising and choreographic analysis for protein dynamic comparison

inferred← citeshttps://doi.org/10.1016/j.bpj.2026.08.004openalex-snapshot

Multi-step binding-unbinding pathways govern properties of biomolecular condensates

inferred← citeshttps://doi.org/10.1016/j.cclet.2019.01.018openalex-snapshot

A pillar[5]arene-based molecular grapple of hexafluorophosphate

inferred← citeshttps://doi.org/10.1016/j.ccr.2025.217378openalex-snapshot

Cooperativity of hydrogen bonds in biomolecular systems and their influence on structure and function

inferred← citeshttps://doi.org/10.1016/j.cobme.2019.08.007openalex-snapshot

Single-molecule FRET methods to study the dynamics of proteins at work

inferred← citeshttps://doi.org/10.1016/j.coi.2022.102184openalex-snapshot

Peptide-dependent tuning of major histocompatibility complex motional properties and the consequences for cellular immunity

inferred← citeshttps://doi.org/10.1016/j.csbj.2020.06.025openalex-snapshot

Energy flow and intersubunit signalling in GSAM: A non-equilibrium molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.csbj.2021.11.016openalex-snapshot

Novel dynamic residue network analysis approaches to study allosteric modulation: SARS-CoV-2 M pro and its evolutionary mutations as a case study

inferred← citeshttps://doi.org/10.1016/j.csbj.2024.10.036openalex-snapshot

Protein allosteric site identification using machine learning and per amino acid residue reported internal protein nanoenvironment descriptors

inferred← citeshttps://doi.org/10.1016/j.csbj.2025.11.048openalex-snapshot

Learning molecular traits of human pain disease via voltage-gated sodium channel structure renormalization

inferred← citeshttps://doi.org/10.1016/j.csbr.2025.100064openalex-snapshot

Critical assessment of AI-based protein structure prediction: Fundamental challenges and future directions in drug discovery

inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112122openalex-snapshot

Allosteric inhibitors of the STAT3 signaling pathway

inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.119195openalex-snapshot

Targeting oxysterol-binding protein (OSBP) as a novel strategy to inhibit herpes simplex virus 2 (HSV-2) replication: First structure-activity relationship study of antiviral cholenamide derivatives

inferred← citeshttps://doi.org/10.1016/j.fbio.2026.109274openalex-snapshot

Discovery and engineering of a uridine diphosphate glycosyltransferase for efficient gastrodin biosynthesis in yeast

inferred← citeshttps://doi.org/10.1016/j.foodres.2026.119535openalex-snapshot

Rational design for improved thermostability of methionine adenosyltransferase based on FoldX, Rosetta, and multidimensional virtual screening

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2019.09.029openalex-snapshot

Size-dependent macromolecular crowding effect on the thermodynamics of protein unfolding revealed at the single molecular level

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2023.127100openalex-snapshot

Understanding the intricacy of protein in hydrated deep eutectic solvent: Solvation dynamics, conformational fluctuation dynamics, and stability

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.130077openalex-snapshot

MD simulations indicate Omicron P132H of SARS-CoV-2 Mpro is a potential allosteric mutant involved in modulating the dynamics of catalytic site entry loop

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.136248openalex-snapshot

Macromolecular crowding effects on protein dynamics

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.146487openalex-snapshot

Conformational plasticity of β-rich proteins: Molecular insights into stability, dynamics, and functional adaptation of Bet v 1-like proteins

inferred← citeshttps://doi.org/10.1016/j.jbc.2024.107217openalex-snapshot

Dynamics-driven allosteric stimulation of diguanylate cyclase activity in a red light-regulated phytochrome

inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167518openalex-snapshot

Emerging Methods and Applications to Decrypt Allostery in Proteins and Nucleic Acids

inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167569openalex-snapshot

Allostery: Allosteric Cancer Drivers and Innovative Allosteric Drugs

inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167644openalex-snapshot

Subsets of Slow Dynamic Modes Reveal Global Information Sources as Allosteric Sites

inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167872openalex-snapshot

Binding and Functional Folding (BFF): A Physiological Framework for Studying Biomolecular Interactions and Allostery

inferred← citeshttps://doi.org/10.1016/j.jmb.2025.168998openalex-snapshot

Identification and understanding of allostery hotspots in proteins: Integration of deep mutational scanning and multi-faceted computational analyses

inferred← citeshttps://doi.org/10.1016/j.jmb.2025.169060openalex-snapshot

The Evolving Landscape of Protein Allostery: From Computational and Experimental Perspectives

inferred← citeshttps://doi.org/10.1016/j.jmb.2025.169446openalex-snapshot

Allostery in Biomolecular Condensates

inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107829openalex-snapshot

The effect of ligand affinity to the contact dynamics of the ligand binding domain of thyroid hormone receptor - retinoid X receptor

inferred← citeshttps://doi.org/10.1016/j.jmr.2020.106721openalex-snapshot

Slow dynamics of solid proteins – Nuclear magnetic resonance relaxometry versus dielectric spectroscopy

inferred← citeshttps://doi.org/10.1016/j.jmr.2024.107710openalex-snapshot

Comparison of methods for the NMR measurement of motionally averaged dipolar couplings

inferred← citeshttps://doi.org/10.1016/j.lwt.2024.117019openalex-snapshot

Antioxidant activity of soybean peptides and Keap1 protein: A combined in vitro and in silico analysis

inferred← citeshttps://doi.org/10.1016/j.mam.2025.101411openalex-snapshot

The multifunctionality of the caspase family of proteases: A new perspective beyond cell death

inferred← citeshttps://doi.org/10.1016/j.micres.2026.128590openalex-snapshot

TvNTPDase4, a surface ectonucleotidase of Trichomonas vaginalis, is a potential immunological marker for the diagnosis of trichomoniasis in women

inferred← citeshttps://doi.org/10.1016/j.nantod.2024.102153openalex-snapshot

Real-time structural signatures of protein allostery by electrically- and mechanically-coupled sensing

inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2016.09.010openalex-snapshot

Multiscale molecular dynamics simulation approaches to the structure and dynamics of viruses

inferred← citeshttps://doi.org/10.1016/j.saa.2026.128300openalex-snapshot

Inhibitory effect and mechanism of Nb2C nanochaperone on bovine serum albumin unfolding

inferred← citeshttps://doi.org/10.1016/j.sbi.2016.06.017openalex-snapshot

Computational approaches to investigating allostery

inferred← citeshttps://doi.org/10.1016/j.sbi.2018.02.007openalex-snapshot

Biotechnological and protein-engineering implications of ancestral protein resurrection

inferred← citeshttps://doi.org/10.1016/j.sbi.2019.11.002openalex-snapshot

Intrinsic dynamics is evolutionarily optimized to enable allosteric behavior

inferred← citeshttps://doi.org/10.1016/j.sbi.2020.01.017openalex-snapshot

Allostery of multidomain proteins with disordered linkers

inferred← citeshttps://doi.org/10.1016/j.sbi.2021.06.002openalex-snapshot

Making the invisible visible: Toward structural characterization of allosteric states, interaction networks, and allosteric regulatory mechanisms in protein kinases

inferred← citeshttps://doi.org/10.1016/j.sbi.2023.102724openalex-snapshot

All over or overall – Do we understand allostery?

inferred← citeshttps://doi.org/10.1016/j.sbi.2024.102774openalex-snapshot

Machine learning approaches in predicting allosteric sites

inferred← citeshttps://doi.org/10.1016/j.sbi.2024.102820openalex-snapshot

Probing allosteric communication with combined molecular dynamics simulations and network analysis

inferred← citeshttps://doi.org/10.1016/j.sbi.2024.102940openalex-snapshot

Engineering the native ensemble to tune protein function: Diverse mutational strategies and interlinked molecular mechanisms

inferred← citeshttps://doi.org/10.1016/j.sbi.2025.103134openalex-snapshot

Functional sub-states link conformational landscapes and protein evolution

inferred← citeshttps://doi.org/10.1016/j.sbi.2025.103153openalex-snapshot

Toward understanding whole enzymatic reaction cycles using multi-scale molecular simulations

inferred← citeshttps://doi.org/10.1016/j.sbi.2026.103300openalex-snapshot

Combination of single-molecule Förster resonance energy transfer and hydrogen-deuterium exchange mass spectrometry toward dynamic structural biology

inferred← citeshttps://doi.org/10.1016/j.seppur.2025.132436openalex-snapshot

Regiodivergent catalytic mechanism of cellular membrane-bound dehydrogenase for the high selective bio-oxidation of primary diols

inferred← citeshttps://doi.org/10.1016/j.ssnmr.2020.101712openalex-snapshot

Phase-sensitive γ-encoded recoupling of heteronuclear dipolar interactions and 1H chemical shift anisotropy

inferred← citeshttps://doi.org/10.1016/j.ssnmr.2025.101994openalex-snapshot

Highly sensitive measurements of methylene dynamics with a frequency-selective double-quantum sideband method

inferred← citeshttps://doi.org/10.1016/j.str.2018.07.014openalex-snapshot

Propagated Perturbations from a Peripheral Mutation Show Interactions Supporting WW Domain Thermostability

inferred← citeshttps://doi.org/10.1016/j.str.2019.01.003openalex-snapshot

Allostery in Its Many Disguises: From Theory to Applications

inferred← citeshttps://doi.org/10.1016/j.talanta.2025.129331openalex-snapshot

Tailored zwitterionic polyhedral oligomeric silsesquioxane-chitosan-MXene hybrid framework for efficient immunoglobulin G separation

inferred← citeshttps://doi.org/10.1016/j.toxicon.2021.08.020openalex-snapshot

Conformational dynamics in peptide toxins: Implications for receptor interactions and molecular design

inferred← citeshttps://doi.org/10.1016/j.trac.2024.117658openalex-snapshot

Nanopore: Emerging for detecting protein post-translational modifications

inferred← citeshttps://doi.org/10.1016/j.trac.2025.118174openalex-snapshot

CRISPR-Cas technology for rapid detection of pathogens

inferred← citeshttps://doi.org/10.1016/j.trac.2025.118545openalex-snapshot

Conformal sensors enhanced by flexible terahertz microstructures

inferred← citeshttps://doi.org/10.1016/j.yjsbx.2022.100071openalex-snapshot

The role of C-terminal helix in the conformational transition of an arginine binding protein

inferred← citeshttps://doi.org/10.1016/j.ymeth.2022.12.002openalex-snapshot

Analysis of coordinated NMR chemical shifts to map allosteric regulatory networks in proteins

inferred← citeshttps://doi.org/10.1017/s0033583524000143openalex-snapshot

Graph theory approaches for molecular dynamics simulations

inferred← citeshttps://doi.org/10.1017/s0033583526100134openalex-snapshot

Energy landscapes in molecular biology: History, principles, and perspectives

inferred← citeshttps://doi.org/10.1021/acs.accounts.5c00247openalex-snapshot

Selective Oxidation of Disparate Functional Groups Mediated by a Common Aspartic Acid-Based Peptide Catalyst Platform

inferred← citeshttps://doi.org/10.1021/acs.analchem.2c05003openalex-snapshot

Apparatus for Automated Continuous Hydrogen Deuterium Exchange Mass Spectrometry Measurements from Milliseconds to Hours

inferred← citeshttps://doi.org/10.1021/acs.analchem.7b01896openalex-snapshot

Characterization of Chemical Exchange Using Relaxation Dispersion of Hyperpolarized Nuclear Spins

inferred← citeshttps://doi.org/10.1021/acs.biochem.2c00671openalex-snapshot

Allosteric Regulation of Glycogen Phosphorylase by Order/Disorder Transition of the 250′ and 280s Loops

inferred← citeshttps://doi.org/10.1021/acs.biochem.3c00643openalex-snapshot

Adaptive Workflows of Machine Learning Illuminate the Sequential Operation Mechanism of the TAK1′s Allosteric Network

inferred← citeshttps://doi.org/10.1021/acs.biochem.7b00666openalex-snapshot

Protein Assembly and Building Blocks: Beyond the Limits of the LEGO Brick Metaphor

inferred← citeshttps://doi.org/10.1021/acs.biochem.8b00599openalex-snapshot

Structural, Functional, and Dynamical Responses of a Protein in a Restricted Environment Imposed by Macromolecular Crowding

inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00888openalex-snapshot

Insights into Structural and Dynamical Changes Experienced by Human RNase 6 upon Ligand Binding

inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00042openalex-snapshot

New Insights into the Cooperativity and Dynamics of Dimeric Enzymes

inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00718openalex-snapshot

Advances in NMR Methods To Map Allosteric Sites: From Models to Translation

inferred← citeshttps://doi.org/10.1021/acs.chemrev.7b00305openalex-snapshot

Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation

inferred← citeshttps://doi.org/10.1021/acs.jafc.4c13142openalex-snapshot

Structural Analysis and Mutability Landscape-Guided Engineering of ω-Transaminase for Improved Catalytic Performance

inferred← citeshttps://doi.org/10.1021/acs.jafc.5c05679openalex-snapshot

Catalytic Mechanism and Secondary-Structure-Type-Dependent Allosteric Regulation of β-Agarase Amaga

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00177openalex-snapshot

Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction?

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00315openalex-snapshot

Insights into Mcl‑1 Conformational States and Allosteric Inhibition Mechanism from Molecular Dynamics Simulations, Enhanced Sampling, and Pocket Crosstalk Analysis

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00138openalex-snapshot

Quantitative Analysis of Dynamic Allostery

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01022openalex-snapshot

Dynamics and Allosteric Information Pathways of Unphosphorylated c-Cbl

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01369openalex-snapshot

Research and Evaluation of the Allosteric Protein-Specific Force Field Based on a Pre-Training Deep Learning Model

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00635openalex-snapshot

Conformational Switch of the 250s Loop Enables the Efficient Transglycosylation in GH Family 77

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01981openalex-snapshot

BaNDyT: Bayesian Network Modeling of Molecular Dynamics Trajectories

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00067openalex-snapshot

Integrative Computational Analysis of Common EXO5 Haplotypes: Impact on Protein Dynamics, Genome Stability, and Cancer Progression

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01078openalex-snapshot

Mechanistic Basis for GPCR Phosphorylation-Dependent Allosteric Signaling Specificity of β-Arrestin 1 and 2

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03063openalex-snapshot

MINT32: A Minimum-Image INT32 Coordinate Representation for Fast and Accurate Molecular Dynamics on GPUs

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01000openalex-snapshot

Accelerated Sampling of Protein Dynamics Using BioEmu-Augmented Molecular Simulation

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01701openalex-snapshot

Local Geometry Recovers but Cooperative Structure Does Not: Residue-Resolved Limits of All-Atom Reconstruction from Single-Bead Coarse-Grained Disordered Protein Ensembles

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c02044openalex-snapshot

Benchmarking Generative AI and Physics-Based Molecular Simulation for Sampling Conformational Heterogeneity in T4 Lysozyme

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c02045openalex-snapshot

Nonadditive Conformational Effects of tRNA Core Modifications

inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00735openalex-snapshot

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00426openalex-snapshot

Autoencoder-Based Detection of Dynamic Allostery Triggered by Ligand Binding Based on Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00447openalex-snapshot

Probing Protein Allostery as a Residue-Specific Concept via Residue Response Maps

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00439openalex-snapshot

Understanding the Impacts of Conformational Dynamics on the Regulation of Protein–Protein Association by a Multiscale Simulation Method

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01243openalex-snapshot

Computation of the Protein Conformational Transition Pathway on Ligand Binding by Linear Response-Driven Molecular Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01188openalex-snapshot

Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00474openalex-snapshot

Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase

inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01181openalex-snapshot

Quantifying Allosteric Communication via Both Concerted Structural Changes and Conformational Disorder with CARDS

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00082openalex-snapshot

Measuring Differences in Protein Allosteric Graphs Constructed via Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00398openalex-snapshot

Adaptive Normal Mode Sampling (aMDeNM) Enhances Exploration of Protein Conformational Space and Reveals the Functional Role of Frequency Coupling

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00829openalex-snapshot

Prediction of Distal Mutation Effects in Enzymes via Integration of Molecular Dynamics Descriptors and Zero-Shot Model

inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00529openalex-snapshot

Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01197openalex-snapshot

Robust Determination of Protein Allosteric Signaling Pathways

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00119openalex-snapshot

Atomistic Modeling of the ABL Kinase Regulation by Allosteric Modulators Using Structural Perturbation Analysis and Community-Based Network Reconstruction of Allosteric Communications

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00598openalex-snapshot

Energy Transport Pathways in Proteins: A Non-equilibrium Molecular Dynamics Simulation Study

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01949openalex-snapshot

MoA Studies of the TEAD P-Site Binding Ligand MSC-4106 and Its Optimization to TEAD1-Selective Amide M3686

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01749openalex-snapshot

Allosteric Modulator Discovery: From Serendipity to Structure-Based Design

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c03897openalex-snapshot

Shape-Dependent Macromolecular Crowding on the Thermodynamics and Microsecond Conformational Dynamics of Protein Unfolding Revealed at the Single-Molecule Level

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c08085openalex-snapshot

Role of Ligand Binding Site in Modulating the Mechanical Stability of Proteins with β-Grasp Fold

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10637openalex-snapshot

Dynamic Network Modeling of Allosteric Interactions and Communication Pathways in the SARS-CoV-2 Spike Trimer Mutants: Differential Modulation of Conformational Landscapes and Signal Transmission via Cascades of Regulatory Switches

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c04346openalex-snapshot

AlphaFold, Artificial Intelligence (AI), and Allostery

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c05497openalex-snapshot

Role of Repeated Conformational Transitions in Substrate Binding of Adenylate Kinase

inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c00260openalex-snapshot

Insight into the Nucleotide Based Modulation of the Grp94 Molecular Chaperone Using Multiscale Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c01119openalex-snapshot

Computing the pH-Dependent Thermodynamics of the Allostery between Dimerization and Palmitate Binding in β-Lactoglobulin

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c03261openalex-snapshot

Allostery without Conformational Change: A Native Mass Spectrometry Perspective

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c05358openalex-snapshot

SAMTI: Sampling Adaptive Thermodynamic Integration for Alchemical Free Energy Calculations

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