pKa of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional sampling.
about
pH replica-exchange method based on discrete protonation statesBayesian model aggregation for ensemble-based estimates of protein pKa values.Random walk in orthogonal space to achieve efficient free-energy simulation of complex systemsStructural plasticity of staphylococcal nuclease probed by perturbation with pressure and pH.Structural origins of high apparent dielectric constants experienced by ionizable groups in the hydrophobic core of a proteinChemical versus mechanical perturbations on the protonation state of arginine in complex lipid membranes: insights from microscopic pKa calculationsDeciphering the role of glucosamine-6-phosphate in the riboswitch action of glmS ribozymeLarge shifts in pKa values of lysine residues buried inside a protein.Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectraDeveloping hybrid approaches to predict pKa values of ionizable groupsProgress in the prediction of pKa values in proteinsConformational consequences of ionization of Lys, Asp, and Glu buried at position 66 in staphylococcal nucleaseStructural reorganization triggered by charging of Lys residues in the hydrophobic interior of a protein.Conformational relaxation and water penetration coupled to ionization of internal groups in proteins.Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesLong-distance proton transfer with a break in the bacteriorhodopsin active site.Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesThe pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.pKa cycling of the general acid/base in glycoside hydrolase families 33 and 34.Uncovering pH-dependent transient states of proteins with buried ionizable residues.Combining ab initio quantum mechanics with a dipole-field model to describe acid dissociation reactions in water: first-principles free energy and entropy calculations.Histamine (re)uptake by astrocytes: an experimental and computational study.Simulating electrostatic energies in proteins: perspectives and some recent studies of pKas, redox, and other crucial functional properties.Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations.Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation.Microscopic mechanisms that govern the titration response and pKa values of buried residues in staphylococcal nuclease mutants.MCCE analysis of the pKas of introduced buried acids and bases in staphylococcal nuclease.QM/MM Investigation of the Role of a Second Coordination Shell Arginine in [NiFe]-Hydrogenases.
P2860
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P2860
pKa of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional sampling.
description
2008 nî lūn-bûn
@nan
2008 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@ast
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@en
type
label
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@ast
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@en
prefLabel
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@ast
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@en
P2860
P356
P1476
pKa of residue 66 in Staphyloc ...... ns with conventional sampling.
@en
P2093
Nilanjan Ghosh
P2860
P304
P356
10.1021/JP800168Z
P407
P577
2008-06-10T00:00:00Z