Polarizable atomic multipole x-ray refinement: hydration geometry and application to macromolecules (Q33908304)

29 July 2017

title

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

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29 July 2017

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29 July 2017

4

Vijay S Pande

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29 July 2017

Timothy D Fenn

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29 July 2017

Michael J Schnieders

series ordinal

2

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29 July 2017

language of work or name

English

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publication date

1 June 2010

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29 July 2017

number of pages

9

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inferred from page(s)

published in

Biophysical Journal

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29 July 2017

volume

98

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29 July 2017

issue

12

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29 July 2017

page(s)

2984-2992

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Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum

29 July 2017

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Polarizable atomic multipole X-ray refinement: application to peptide crystals

28 July 2018

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Hydrogen bond dynamics in the active site of photoactive yellow protein

28 July 2018

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Triclinic lysozyme at 0.65 A resolution

28 July 2018

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28 July 2018

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PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

28 July 2018

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Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

28 July 2018

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28 July 2018

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28 July 2018

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Identification of slow correlated motions in proteins using residual dipolar and hydrogen-bond scalar couplings.

28 July 2018

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Structural consequences of the inhibitor-resistant Ser130Gly substitution in TEM beta-lactamase

28 July 2018

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28 July 2018

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28 July 2018

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PDB2PQR: an automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations

28 July 2018

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Force fields for protein simulations

28 July 2018

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28 July 2018

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Solvent organization in an oligonucleotide crystal. The structure of d(GCGAATTCG)2 at atomic resolution

28 July 2018

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Molecular dynamics simulations of biomolecules: long-range electrostatic effects

28 July 2018

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Quasi-Laue neutron-diffraction study of the water arrangement in crystals of triclinic hen egg-white lysozyme

28 July 2018

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Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

28 July 2018

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The Water Dipole Moment in Water Clusters

28 July 2018

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Positioning hydrogen atoms by optimizing hydrogen-bond networks in protein structures

28 July 2018

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Measurement of the individual pKa values of acidic residues of hen and turkey lysozymes by two-dimensional 1H NMR.

28 July 2018

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Crystal structure analysis of a complete turn of B-DNA

28 July 2018

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Role of a Buried Acid Group in the Mechanism of Action of Chymotrypsin

28 July 2018

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Crystallographic studies of the activity of hen egg-white lysozyme

28 July 2018

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Is gamma-chymotrypsin a tetrapeptide acyl-enzyme adduct of alpha-chymotrypsin?

28 July 2018

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How do serine proteases really work?

28 July 2018

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Gamma-chymotrypsin is a complex of alpha-chymotrypsin with its own autolysis products

28 July 2018

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Improved methods for building protein models in electron density maps and the location of errors in these models

28 July 2018

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Water-protein interactions: theory and experiment

28 July 2018

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Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

28 July 2018

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Hydrogen bonding in globular proteins

28 July 2018

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Structural transitions of deoxyribonucleic acid in aqueous electrolyte solutions. II. The role of hydration

28 July 2018

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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.

28 July 2018

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Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential.

29 October 2018

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Extraction of functional motion in trypsin crystal structures

29 October 2018

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Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics.

29 October 2018

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Reintroducing electrostatics into protein X-ray structure refinement: bulk solvent treated as a dielectric continuum

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2884231

Optimizing the hydrogen-bond network in Poisson-Boltzmann equation-based pK(a) calculations.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2884231

Atomic-resolution crystal structures of B-DNA reveal specific influences of divalent metal ions on conformation and packing

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2884231

Hydrogen bonding in globular proteins

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2884231

Structure of a B-DNA dodecamer. III. Geometry of hydration

29 October 2018

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12 December 2020

Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin

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12 December 2020

Structure of crystalline alpha-chymotrypsin. IV. The structure of indoleacryloyl-alpha-chyotrypsin and its relevance to the hydrolytic mechanism of the enzyme

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12 December 2020

Inter-helical Hydrogen Bonds Are Essential Elements for Intra-protein Signal Transduction: The Role of Asp115 in Bacteriorhodopsin Transport Function

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12 December 2020

Subtilisin. Stereochemical mechanism involving transition-state stabilization

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12 December 2020

10.1016/J.BPJ.2010.02.057

Identifiers

DOI

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29 July 2017

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29 July 2017

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