253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

Allosteric Interactions & Regulation of Complex Biomolecular Systems: From Proteins to Cell Signaling

Systematic perturbation of a fundamental biological switch

Order in the disordered polybasic domain of K-Ras

Dissecting and controlling protein allostery

Role of intrinsically disordered proteins in allosteric regulation of cellular signaling

PROGNOSTIX: A pipeline for personalized diagnostics and drug

Toward rational allosteric engineering of molecular motor and switch protein function

Mediation of allosteric communication by inter-domain bridges

Phospholipase A2: A unique paradigm of allosteric regulation by membranes

Investigating allosteric regulation and cryptic pocket formation through enhanced sampling simulations

Allosteric functional mechanisms of molecular machines in the cell membrane

Structure-based design of allosteric K-Ras inhibitors

Entangled relationships: Protein flexibility, allostery, and mutation

Constant-pH simulations on capability class computers: First applications

Allosteric mechanisms in receptor function and modulation: Toward a new pharmacology

Conformational transition in kinase from explicit solvent simulations and Markov model analysis

Directional motion in chiral molecules out of equilibrium

CaMKII: A molecular dynamics study of the effects of phosphorylation on its dodecameric form

Discrete molecular dynamics approach to the study of protein confrormational changes

Exploring protein function: The convergence of structure based models and co-evolutionary information

Molecular simulations of membrane sensing and remodeling dynamics

ATP hydrolysis as a driver of conformational change, an example of GroEL

Touring the protein folding landscape: The view depends on how and where you look

How EGF and insulin activate their receptors

Fractal nature of protein interior and its implications for allostery

Ribosome biogenesis in replicating cells: Integration of experiment and theory

Computer-aided discovery of allosteric modulators for a muscarinic G-protein-coupled receptor

Surveying key residues for protein allostery using rigid residue scan method

Allostery driven by metal ions: Getting transition metal ions around cells safely

Exploring fitness and free energy landscapes of proteins for allostery and binding

Exploring the therapeutic landscape of chromatin via integrative computational modeling: An allosteric regulation from transition metal agents

Computational riboswitch detection and design using inverse RNA folding simulations with ligand binding information

Structural mechanisms of the allosteric regulation of Ras

Ancient origins of allosteric activation–Exploitation for novel cancer drugs

Role of electrostatics in allosteric regulation

Energy landscape theory: From folding to function in genetic networking

Glutamate receptor ion channel activation mechanism revealed by computer experiment

Exploring allostery from protein folding to function using coarse-grained models

Molecular principles for optimizing protein-DNA interactions

Significance of neuronal structural complexity and spatial heterogeneity in modulating dopamine reuptake dynamics

Allostery through the lens of a computational microscope

Prediction on allosteric and cryptic sites on ligand-free protein structures

Genetically tunable frustration controls allostery in an intrinsically disordered transcription factor

Fine-tuned allosteric regulation of neuronal NMDA receptors with potential therapeutic importance

Computational tools for the evaluation of laboratory-engineered biocatalysts

Mechanisms for allosteric inhibition of protein tyrosine phosphatase 1B

Kinase allostery atlas

Allosteric effects of weak transient protein-protein interactions: Crowding in cells and evolutionary consequences

Allosteric Interactions & Regulation of Complex Biomolecular Systems: From Proteins to Cell Signaling

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Systematic perturbation of a fundamental biological switch