sameAs
An implicit membrane generalized born theory for the study of structure, stability, and interactions of membrane proteins.Revisiting hydrophobic mismatch with free energy simulation studies of transmembrane helix tilt and rotationBalancing solvation and intramolecular interactions: toward a consistent generalized Born force fieldMolecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithmsDifferences in the Electrostatic Surfaces of the Type III Secretion Needle Proteins PrgI, BsaL, and MxiHStructural, NMR Spectroscopic, and Computational Investigation of Hemin Loading in the Hemophore HasAp from Pseudomonas aeruginosaReplacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-ProteinModeling and simulation of bacterial outer membranes and interactions with membrane proteins.BamA POTRA Domain Interacts with a Native Lipid Membrane SurfaceWeb interface for Brownian dynamics simulation of ion transport and its applications to beta-barrel pores.NMR characterization of hydrophobic collapses in amyloidogenic unfolded states and their implications for amyloid formation.Theoretical and computational models of biological ion channels.Refinement of OprH-LPS Interactions by Molecular Simulations.CHARMM-GUI micelle builder for pure/mixed micelle and protein/micelle complex systems.NMR-based simulation studies of Pf1 coat protein in explicit membranesA novel strategy to determine protein structures using exclusively residual dipolar coupling.Effects of N-glycosylation on protein conformation and dynamics: Protein Data Bank analysis and molecular dynamics simulation study.GS-align for glycan structure alignment and similarity measurement.Novel free energy calculations to explore mechanisms and energetics of membrane protein structure and function.Molecular dynamics simulation strategies for protein-micelle complexes.CHARMM-GUI MDFF/xMDFF Utilizer for Molecular Dynamics Flexible Fitting Simulations in Various Environments.G-LoSA for Prediction of Protein-Ligand Binding Sites and Structures.Glycan Reader: automated sugar identification and simulation preparation for carbohydrates and glycoproteins.An ensemble dynamics approach to decipher solid-state NMR observables of membrane proteins.NMR observable-based structure refinement of DAP12-NKG2C activating immunoreceptor complex in explicit membranesGlycan fragment database: a database of PDB-based glycan 3D structures.Restricted N-glycan conformational space in the PDB and its implication in glycan structure modeling.PBEQ-Solver for online visualization of electrostatic potential of biomolecules.Molecular dynamics and NMR spectroscopy studies of E. coli lipopolysaccharide structure and dynamics.Imaging the electrostatic potential of transmembrane channels: atomic probe microscopy of OmpF porinA systematic molecular dynamics simulation study of temperature dependent bilayer structural properties.Generation of native-like protein structures from limited NMR data, modern force fields and advanced conformational sampling.Automated builder and database of protein/membrane complexes for molecular dynamics simulations.Glycan Reader is Improved to Recognize Most Sugar Types and Chemical Modifications in the Protein Data Bank.Comparative molecular dynamics simulation studies of protegrin-1 monomer and dimer in two different lipid bilayersA repulsive electrostatic mechanism for protein export through the type III secretion apparatus.E. coli outer membrane and interactions with OmpLA.Novel pyrrolopyrimidine-based α-helix mimetics: cell-permeable inhibitors of protein−protein interactionsInterfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulationsPotential pharmacological chaperones targeting cancer-associated MCL-1 and Parkinson disease-associated α-synuclein.
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