(Q75209527)

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Promise of advances in simulation methods for protein crystallography: implicit solvent models, time-averaging refinement, and quantum mechanical modeling

scientific article published on 01 January 2003

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17 November 2019

Promise of advances in simulation methods for protein crystallography: implicit solvent models, time-averaging refinement, and quantum mechanical modeling (English)

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17 November 2019

protein crystallography

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Celia A. Schiffer

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Celia Schiffer

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17 November 2019

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Jan Hermans

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17 November 2019

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1 January 2003

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17 November 2019

Methods in Enzymology

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17 November 2019

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17 November 2019

412-461

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17 November 2019

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

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WHAT IF: a molecular modeling and drug design program

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Errors in protein structures

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Visualizing and quantifying molecular goodness-of-fit: small-probe contact dots with explicit hydrogen atoms

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Designing a 20-residue protein

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All-Atom Structure Prediction and Folding Simulations of a Stable Protein

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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Pairwise solute descreening of solute charges from a dielectric medium

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

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Inclusion of thermal motion in crystallographic structures by restrained molecular dynamics

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7 January 2021

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Time-averaging crystallographic refinement: possibilities and limitations using alpha-cyclodextrin as a test system.

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Accessibility and order of water sites in and around proteins: A crystallographic time-averaging study

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Time-averaged nuclear Overhauser effect distance restraints applied to tendamistat

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Free R value: a novel statistical quantity for assessing the accuracy of crystal structures

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A connected-cluster of hydration around myoglobin: correlation between molecular dynamics simulations and experiment

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Structural effects induced by removal of a disulfide-bridge: the X-ray structure of the C30A/C51A mutant of basic pancreatic trypsin inhibitor at 1.6 A.

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Structural effects induced by mutagenesis affected by crystal packing factors: the structure of a 30-51 disulfide mutant of basic pancreatic trypsin inhibitor

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Structure of form III crystals of bovine pancreatic trypsin inhibitor

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Tertiary templates for proteins. Use of packing criteria in the enumeration of allowed sequences for different structural classes

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Comparison of MD simulations and NMR experiments for hen lysozyme. Analysis of local fluctuations, cooperative motions, and global changes

1 reference

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Direct observation of protein solvation and discrete disorder with experimental crystallographic phases

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Hydration of proteins. A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations

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A global model of the protein-solvent interface

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Distribution function implied dynamics versus residence times and correlations: solvation shells of myoglobin

1 reference

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Structure and dynamics of the water around myoglobin

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1 reference

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Parametrisation of time-averaged distance restraints in MD simulations

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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7 January 2021

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1 reference

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7 January 2021

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1 reference

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7 January 2021

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Identifiers

10.1016/S0076-6879(03)74019-1

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:14696384%20AND%20SRC:MED&resulttype=core&format=json

17 November 2019

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:14696384%20AND%20SRC:MED&resulttype=core&format=json

17 November 2019

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