Protein structure and dynamics in nonaqueous solvents: insights from molecular dynamics simulation studies. (Q30332548)

18 September 2017

Protein structure and dynamics in nonaqueous solvents: insights from molecular dynamics simulation studies. (English)

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molecular dynamics simulation

18 September 2017

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2

Vitor H Teixeira

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18 September 2017

Cláudio M Soares

1

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18 September 2017

António M Baptista

series ordinal

3

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18 September 2017

language of work or name

English

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publication date

1 March 2003

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18 September 2017

14

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inferred from page(s)

published in

Biophysical Journal

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18 September 2017

84

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18 September 2017

3

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18 September 2017

1628-1641

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Measuring enzyme hydration in nonpolar organic solvents using NMR.

18 September 2017

1 reference

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Raster3D: photorealistic molecular graphics

3 June 2018

1 reference

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Nativelike enzyme properties are important for optimum activity in neat organic solvents

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Improving enzymes by using them in organic solvents

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Measuring enzyme motility in organic media using novel H-D exchange methodology

3 June 2018

1 reference

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Biocatalysis in low-water media: understanding effects of reaction conditions

3 June 2018

1 reference

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Crystal structure of triosephosphate isomerase from Trypanosoma cruzi in hexane

3 June 2018

1 reference

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Consequences of breaking the Asp-His hydrogen bond of the catalytic triad: effects on the structure and dynamics of the serine esterase cutinase

3 June 2018

1 reference

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Simulation of electron-proton coupling with a Monte Carlo method: application to cytochrome c3 using continuum electrostatics.

3 June 2018

1 reference

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X-ray studies on two forms of bovine beta-trypsin crystals in neat cyclohexane

3 June 2018

1 reference

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Comparison of x-ray crystal structures of an acyl-enzyme intermediate of subtilisin Carlsberg formed in anhydrous acetonitrile and in water

3 June 2018

1 reference

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Activity and mobility of subtilisin in low water organic media: hydration is more important than solvent dielectric

3 June 2018

1 reference

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Importance of explicit salt ions for protein stability in molecular dynamics simulation.

3 June 2018

1 reference

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Atomic resolution (1.0 A) crystal structure of Fusarium solani cutinase: stereochemical analysis

3 June 2018

1 reference

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The crystal structure of subtilisin Carlsberg in anhydrous dioxane and its comparison with those in water and acetonitrile

3 June 2018

1 reference

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Dynamics of proteins in different solvent systems: analysis of essential motion in lipases

3 June 2018

1 reference

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Enzyme crystal structure in a neat organic solvent

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

X-ray crystal structure of cross-linked subtilisin Carlsberg in water vs. acetonitrile

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Cutinase, a lipolytic enzyme with a preformed oxyanion hole

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Automated docking in crystallography: analysis of the substrates of aconitase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

X-ray crystal structure of gamma-chymotrypsin in hexane

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Molecular dynamics simulations of an enzyme surrounded by vacuum, water, or a hydrophobic solvent

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features

3 June 2018

1 reference

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Enzyme-catalyzed processes in organic solvents

3 June 2018

1 reference

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Structure of ubiquitin refined at 1.8 A resolution

3 June 2018

1 reference

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How do serine proteases really work?

3 June 2018

1 reference

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Automated docking of substrates to proteins by simulated annealing

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

3 June 2018

1 reference

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Electrostatic screening in molecular dynamics simulations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Electrostatic effects in proteins: comparison of dielectric and charge models

3 June 2018

1 reference

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Electrostatic calculations of the pKa values of ionizable groups in bacteriorhodopsin

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1302733

Enzymatic catalysis and dynamics in low-water environments

3 June 2018

1 reference

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On the pH memory of lyophilized compounds containing protein functional groups

3 June 2018

1 reference

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Calculations of enzymatic reactions: calculations of pKa, proton transfer reactions, and general acid catalysis reactions in enzymes.

26 November 2018

1 reference

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Molecular dynamics with coupling to an external bath

26 November 2018

1 reference

https://api.crossref.org/works/10.1016%2FS0006-3495%2803%2974972-8

Correlation of IR spectroscopic, heat capacity, diamagnetic susceptibility and enzymatic measurements on lysozyme powder

7 January 2021

1 reference

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Rationalization of the Enantioselectivity of Subtilisin in DMF

7 January 2021

1 reference

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Identification of functional and unfolding motions of cutinase as obtained from molecular dynamics computer simulations

7 January 2021

1 reference

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Parametrization of aliphatic CHn united atoms of GROMOS96 force field

7 January 2021

1 reference

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Acid-base control for biocatalysis in organic media: new solid-state proton/cation buffers and an indicator

7 January 2021

1 reference

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MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures

7 January 2021

1 reference

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Impact of Cl- and Na+ ions on simulated structure and dynamics of betaARK1 PH domain

7 January 2021

1 reference

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

7 January 2021

1 reference

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The GROMOS Biomolecular Simulation Program Package

7 January 2021

1 reference

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Comparison of different schemes to treat long-range electrostatic interactions in molecular dynamics simulations of a protein crystal

7 January 2021

1 reference

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On the calculation of pKas in proteins

7 January 2021

1 reference

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A Structural Explanation for Enzyme Memory in Nonaqueous Solvents

7 January 2021

1 reference

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Enzymatic catalysis in organic media at 100 degrees C

7 January 2021

1 reference

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The effect of water on enzyme action in organic media

7 January 2021

1 reference

12 December 2020

High-affinity binding of water by proteins is similar in air and in organic solvents

1 reference

12 December 2020

Enzymatic catalysis in nonaqueous solvents

1 reference

12 December 2020

Solvent effects on the catalytic activity of subtilisin suspended in compressed gases

1 reference

12 December 2020

Effect of pressure on the catalytic activity of subtilisin Carlsberg suspended in compressed gases

1 reference

12 December 2020

10.1016/S0006-3495(03)74972-8

Identifiers

DOI

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release_fnpqwhcwjfcsvbmugdy4rhfaya

18 September 2017

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Fatcat

https://api.fatcat.wiki/v0/release/fnpqwhcwjfcsvbmugdy4rhfaya

24 November 2022

mapped directly with Wikidata item

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18 September 2017

PubMed publication ID

12609866

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