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Biomolecular electrostatics and solvation: a computational perspectiveMolecular mechanisms for generating transmembrane proton gradientsConformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriaComputational protein design: the Proteus software and selected applications.Bayesian model aggregation for ensemble-based estimates of protein pKa values.The pH dependence of flavivirus envelope protein structure: insights from molecular dynamics simulations.Considering protonation as a posttranslational modification regulating protein structure and function.Progress in developing Poisson-Boltzmann equation solvers.On the Dielectric "Constant" of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhiMembrane Protein Properties Revealed through Data-Rich Electrostatics Calculations.Thiol redox biochemistry: insights from computer simulationsOn the Modeling of Polar Component of Solvation Energy using Smooth Gaussian-Based Dielectric Function.Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeMultiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation.Recent development and application of constant pH molecular dynamicsProtein Nano-Object Integrator (ProNOI) for generating atomic style objects for molecular modeling.A quantitative measure of electrostatic perturbation in holo and apo enzymes induced by structural changesConstant pH molecular dynamics of proteins in explicit solvent with proton tautomerism.Computational Tools for Interpreting Ion Channel pH-Dependence.Thermodynamic coupling of protonation and conformational equilibria in proteins: theory and simulation.CONSTRUCTING SURROGATE MODELS OF COMPLEX SYSTEMS WITH ENHANCED SPARSITY: QUANTIFYING THE INFLUENCE OF CONFORMATIONAL UNCERTAINTY IN BIOMOLECULAR SOLVATIONChaperone activation by unfolding.Computational scheme for pH-dependent binding free energy calculation with explicit solvent.Protons as second messenger regulators of G protein signaling.Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation.Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.The role of protonation states in ligand-receptor recognition and binding.Protonation and pK changes in protein-ligand binding.Lysine-Targeting Covalent Inhibitors.Coupled molecular dynamics and continuum electrostatic method to compute the ionization pKa's of proteins as a function of pH. Test on a large set of proteins.All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.Effect of mutations on the thermostability of Aspergillus aculeatus β-1,4-galactanase.Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies.Constant-pH Molecular Dynamics Study of Kyotorphin in an Explicit Bilayer.pH-sensitive residues in the p19 RNA silencing suppressor protein from carnation Italian ringspot virus affect siRNA binding stability.Protonation states of active-site lysines of penicillin-binding protein 6 from Escherichia coli and the mechanistic implications.DSPMP: Discriminating secretory proteins of malaria parasite by hybridizing different descriptors of Chou's pseudo amino acid patterns.Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers.Determination of the pKa of the N-terminal amino group of ubiquitin by NMR.
P2860
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P2860
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Progress in the prediction of pKa values in proteins
@ast
Progress in the prediction of pKa values in proteins
@en
type
label
Progress in the prediction of pKa values in proteins
@ast
Progress in the prediction of pKa values in proteins
@en
prefLabel
Progress in the prediction of pKa values in proteins
@ast
Progress in the prediction of pKa values in proteins
@en
P2093
P2860
P50
P356
P1433
P1476
Progress in the prediction of pKa values in proteins
@en
P2093
Emil Alexov
Ernest L Mehler
Francesca Milletti
J Michael Word
Jana K Shen
Jens Erik Nielsen
Mats H M Olsson
Sarah Williams
Tommy Carstensen
Yong Huang
P2860
P304
P356
10.1002/PROT.23189
P407
P577
2011-10-15T00:00:00Z