Toward the accurate first-principles prediction of ionization equilibria in proteins.
about
Intrinsically disordered proteins in a physics-based worldBiomolecular electrostatics and solvation: a computational perspectiveλ-Dynamics free energy simulation methodsHigh Apparent Dielectric Constant Inside a Protein Reflects Structural Reorganization Coupled to the Ionization of an Internal AspMolecular mechanisms for generating transmembrane proton gradientspH replica-exchange method based on discrete protonation statesDomain cooperativity in multidomain proteins: what can we learn from molecular alignment in anisotropic media?Mimicking titration experiments with MD simulations: A protocol for the investigation of pH-dependent effects on proteinsModeling and simulation of ion channels.Membrane environment modulates the pKa values of transmembrane helicesStructural origins of high apparent dielectric constants experienced by ionizable groups in the hydrophobic core of a proteinConstant pH replica exchange molecular dynamics in biomolecules using a discrete protonation modelConstant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeMultiple pH regime molecular dynamics simulation for pK calculations.Predicting proton titration in cationic micelle and bilayer environments.Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics.Accurate proton affinity and gas-phase basicity values for molecules important in biocatalysis.pKa modulation of the acid/base catalyst within GH32 and GH68: a role in substrate/inhibitor specificity?Recent development and application of constant pH molecular dynamicsExploring atomistic details of pH-dependent peptide foldingOn the development of protein pKa calculation algorithms.Applying efficient implicit nongeometric constraints in alchemical free energy simulationsConstant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Predicting extreme pKa shifts in staphylococcal nuclease mutants with constant pH molecular dynamicsMulti-Site λ-dynamics for simulated Structure-Activity Relationship studiesProgress in the prediction of pKa values in proteinsEffects of pH on proteins: predictions for ensemble and single-molecule pulling experiments.Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent.Thermodynamic coupling of protonation and conformational equilibria in proteins: theory and simulation.Constant-pH Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulation Method.Conformational consequences of ionization of Lys, Asp, and Glu buried at position 66 in staphylococcal nucleaseLinking folding with aggregation in Alzheimer's beta-amyloid peptidesRapid calculation of protein pKa values using Rosetta.Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids.Recent advances in implicit solvent-based methods for biomolecular simulationspH-dependent dynamics of complex RNA macromoleculesParallelization and improvements of the generalized born model with a simple sWitching function for modern graphics processors.Chaperone activation by unfolding.Computational investigation of the pH dependence of loop flexibility and catalytic function in glycoside hydrolases.
P2860
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P2860
Toward the accurate first-principles prediction of ionization equilibria in proteins.
description
2006 nî lūn-bûn
@nan
2006 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@ast
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@en
type
label
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@ast
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@en
prefLabel
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@ast
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@en
P356
P1433
P1476
Toward the accurate first-principles prediction of ionization equilibria in proteins.
@en
P2093
Charles L Brooks
Jana Khandogin
P304
P356
10.1021/BI060706R
P407
P577
2006-08-01T00:00:00Z