Polarizable atomic multipole x-ray refinement: hydration geometry and application to macromolecules

scientific article

Polarizable atomic multipole x-ray refinement: hydration geometry and application to macromolecules is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1016/J.BPJ.2010.02.057
P932PMC publication ID2884231
P698PubMed publication ID20550911
P5875ResearchGate publication ID44675931

P50authorVijay PandeQ3558243
Axel T. BrungerQ4830364
P2093author name stringMichael J Schnieders
Timothy D Fenn
P2860cites workPolarizable atomic multipole X-ray refinement: application to peptide crystalsQ41884724
Structural transitions of deoxyribonucleic acid in aqueous electrolyte solutions. II. The role of hydrationQ44602530
Hydrogen bonding in globular proteinsQ44748516
The Water Dipole Moment in Water ClustersQ46218306
Extraction of functional motion in trypsin crystal structuresQ46616281
Reintroducing electrostatics into protein X-ray structure refinement: bulk solvent treated as a dielectric continuumQ47350443
Cutoff size does strongly influence molecular dynamics results on solvated polypeptidesQ47410616
Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential.Q51133372
Optimizing the hydrogen-bond network in Poisson-Boltzmann equation-based pK(a) calculations.Q52064388
The hydrogen-bonding network in heme oxygenase also functions as a modulator of enzyme dynamics: chaotic motions upon disrupting the H-bond network in heme oxygenase from Pseudomonas aeruginosa.Q52581695
Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics.Q53625908
Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisinQ59071554
Inter-helical Hydrogen Bonds Are Essential Elements for Intra-protein Signal Transduction: The Role of Asp115 in Bacteriorhodopsin Transport FunctionQ59229572
Subtilisin. Stereochemical mechanism involving transition-state stabilizationQ70498789
Structure of a B-DNA dodecamer. III. Geometry of hydrationQ71099483
Structure of crystalline alpha-chymotrypsin. IV. The structure of indoleacryloyl-alpha-chyotrypsin and its relevance to the hydrolytic mechanism of the enzymeQ71626810
Crystal structure analysis of a complete turn of B-DNAQ22122416
Improved methods for building protein models in electron density maps and the location of errors in these modelsQ26776980
Crystallography & NMR System: A New Software Suite for Macromolecular Structure DeterminationQ26778405
Quasi-Laue neutron-diffraction study of the water arrangement in crystals of triclinic hen egg-white lysozymeQ27618031
Atomic-resolution crystal structures of B-DNA reveal specific influences of divalent metal ions on conformation and packingQ27619305
Solvent organization in an oligonucleotide crystal. The structure of d(GCGAATTCG)2 at atomic resolutionQ27622093
The determination of protonation states in proteinsQ27646829
Triclinic lysozyme at 0.65 A resolutionQ27649341
Gamma-chymotrypsin is a complex of alpha-chymotrypsin with its own autolysis productsQ27660410
Is gamma-chymotrypsin a tetrapeptide acyl-enzyme adduct of alpha-chymotrypsin?Q27728487
Coot: model-building tools for molecular graphicsQ27860505
PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculationsQ27861014
Role of a Buried Acid Group in the Mechanism of Action of ChymotrypsinQ28255722
How do serine proteases really work?Q28270931
A glutamine switch mechanism for nucleotide selectivity by phosphodiesterasesQ28272683
Serine protease mechanism and specificityQ29616734
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulationsQ29617524
Positioning hydrogen atoms by optimizing hydrogen-bond networks in protein structuresQ30426168
Water-protein interactions: theory and experimentQ31168441
Molecular dynamics simulations of biomolecules: long-range electrostatic effectsQ33689931
Identification of slow correlated motions in proteins using residual dipolar and hydrogen-bond scalar couplings.Q34048098
Measurement of the individual pKa values of acidic residues of hen and turkey lysozymes by two-dimensional 1H NMR.Q34115171
Crystallographic studies of the activity of hen egg-white lysozymeQ34208505
Structural consequences of the inhibitor-resistant Ser130Gly substitution in TEM beta-lactamaseQ34406813
Targeting proteases: successes, failures and future prospectsQ34563752
Force fields for protein simulationsQ35590728
Water mediation in protein folding and molecular recognitionQ36475408
Polarizable atomic multipole solutes in a Poisson-Boltzmann continuumQ36781053
Hydrogen bond dynamics in the active site of photoactive yellow proteinQ37224306
Polarizable Atomic Multipole Solutes in a Generalized Kirkwood ContinuumQ38630201
Hydrogen bonding in globular proteinsQ40188265
P433issue12
P407language of work or nameEnglishQ1860
P921main subjectmacromoleculeQ178593
P1104number of pages9
P304page(s)2984-2992
P577publication date2010-06-01
P1433published inBiophysical JournalQ2032955
P1476titlePolarizable atomic multipole x-ray refinement: hydration geometry and application to macromolecules
P478volume98