Macroscopic electrostatic models for protonation states in proteins

scientific article (publication date: 2004)

Macroscopic electrostatic models for protonation states in proteins is …
instance of (P31):
review articleQ7318358
scholarly articleQ13442814

External links are
P356DOI10.2741/1187
P698PubMed publication ID14977531
P5875ResearchGate publication ID5242085

P2093author name stringDonald Bashford
P433issue1-3
P304page(s)1082-1099
P577publication date2004-05-01
P1433published inFrontiers in BioscienceQ5506062
P1476titleMacroscopic electrostatic models for protonation states in proteins
P478volume9

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cites work (P2860)
Q36962666A fast and accurate computational approach to protein ionization
Q36402214A method to determine dielectric constants in nonhomogeneous systems: application to biological membranes
Q27676072Analysis of the Active-Site Mechanism of Tyrosyl-DNA Phosphodiesterase I: A Member of the Phospholipase D Superfamily
Q43069600Analysis of the electrochemistry of hemes with E(m)s spanning 800 mV.
Q33476946Analysis of the interplay among charge, hydration and shape of proteins through the modeling of their CZE mobility data
Q46389193Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase
Q34257034Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.
Q42566624Calculating pH-dependent free energy of proteins by using Monte Carlo protonation probabilities of ionizable residues
Q33772584Cloning, expression, and physicochemical characterization of a new diheme cytochrome c from Shewanella baltica OS155.
Q36217814Computation of pH-dependent binding free energies
Q36712976Computational methods for biomolecular electrostatics
Q40676497Conformational and oligomeric effects on the cysteine pK(a) of tryparedoxin peroxidase
Q36546322Conformational variability of organophosphorus hydrolase upon soman and paraoxon binding.
Q35382958Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism
Q37737372Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins
Q30388540Continuum electrostatic calculations of the pKa of ionizable residues in an ion channel: dynamic vs. static input structure.
Q42035856Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics
Q57120067DelPhiPKa: Including salt in the calculations and enabling polar residues to titrate
Q37150073Dielectric relaxation in proteins: the computational perspective
Q50484950Electrostatics of Cytochrome-c assemblies.
Q30356246Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations.
Q29041457GMCT : A Monte Carlo simulation package for macromolecular receptors
Q34030755Global conformations of proteins as predicted from the modeling of their CZE mobility data
Q51966696How to improve nature: study of the electrostatic properties of the surface of alpha-lactalbumin.
Q38790090IGF2BP1: a novel binding protein of p38 MAPK.
Q38246401Implicit solvent methods for free energy estimation.
Q37008245Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics
Q30387461Influence of V54M mutation in giant muscle protein titin: a computational screening and molecular dynamics approach.
Q51532804MCCE analysis of the pKas of introduced buried acids and bases in staphylococcal nuclease.
Q42541149MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling
Q27664296Mechanisms underlying dioxygen reduction in laccases. Structural and modelling studies focusing on proton transfer
Q30903257Membrane environment modulates the pKa values of transmembrane helices
Q47560680Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin
Q28287439Molecular mechanisms for generating transmembrane proton gradients
Q42722248Normal mode analysis of the spectral density of the Fenna-Matthews-Olson light-harvesting protein: how the protein dissipates the excess energy of excitons
Q24812137PCE: web tools to compute protein continuum electrostatics
Q41960881PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics
Q34974239PHEPS: web-based pH-dependent Protein Electrostatics Server
Q40608504Photosystem II does not possess a simple excitation energy funnel: time-resolved fluorescence spectroscopy meets theory
Q35541836Predicting extreme pKa shifts in staphylococcal nuclease mutants with constant pH molecular dynamics
Q36047365Predicting nonspecific ion binding using DelPhi
Q40014209Predicting pKa values with continuous constant pH molecular dynamics
Q30367869Prediction of reversibly oxidized protein cysteine thiols using protein structure properties
Q30368994Protein structure analysis online.
Q46592807Semi-continuum electrostatic calculations of redox potentials in photosystem I.
Q37948589Simulation of multihaem cytochromes
Q39717727Spatial distribution of dielectric shielding in the interior of Pyrococcus furiosus rubredoxin as sampled in the subnanosecond timeframe by hydrogen exchange
Q50788857Statistical investigation of surface bound ions and further development of BION server to include pH and salt dependence.
Q42215718Structural and electrostatic asymmetry at the active site in typical and atypical peroxiredoxin dimers.
Q89749974Structural basis of light-harvesting in the photosystem II core complex
Q48647572Structure-based simulation of linear optical spectra of the CP43 core antenna of photosystem II.
Q42155548The measured and calculated affinity of methyl- and methoxy-substituted benzoquinones for the Q(A) site of bacterial reaction centers
Q42105696The pH-dependent conformational states of kyotorphin: a constant-pH molecular dynamics study
Q37946320The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins
Q33345961Theory of solvatochromic shifts in nonpolar solvents reveals a new spectroscopic rule
Q35866766Thermodynamic coupling of protonation and conformational equilibria in proteins: theory and simulation
Q39476830Understanding photosynthetic light-harvesting: a bottom up theoretical approach.
Q35753737Unfolding of beta-sheet proteins in SDS
Q47680070irGPU.proton.Net: Irregular strong charge interaction networks of protonatable groups in protein molecules--a GPU solver using the fast multipole method and statistical thermodynamics
Q42147734pKa predictions for proteins, RNAs, and DNAs with the Gaussian dielectric function using DelPhi pKa.

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