(Q37517421)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

title

Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

0 references

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Alex MacKerell

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

author name string

Pedro E M Lopes

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

publication date

1 October 2013

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

volume

99

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

issue

10

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

page(s)

724-738

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

Unraveling the Molecular Mechanism of Enthalpy Driven Peptide Folding by Polyol Osmolytes

1 March 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Quantitative characterization of local protein solvation to predict solvent effects on protein structure

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Effects of osmolytes on the helical conformation of model peptide: molecular dynamics simulation.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Molecular dynamics studies of the conformation of sorbitol

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

CHARMM: the biomolecular simulation program

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Additive empirical force field for hexopyranose monosaccharides

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

On achieving experimental accuracy from molecular dynamics simulations of flexible molecules: aqueous glycerol

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Understanding the dielectric properties of liquid amides from a polarizable force field.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Human oocyte vitrification: the permeability of metaphase II oocytes to water and ethylene glycol and the appliance toward vitrification.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Highly efficient vitrification for cryopreservation of human oocytes and embryos: the Cryotop method

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Advances in methods and algorithms in a modern quantum chemistry program package.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Empirical force fields for biological macromolecules: overview and issues.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Protein hydration, thermodynamic binding, and preferential hydration

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Modulation of globular protein functionality by weakly interacting cosolvents

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Interpreting the effects of small uncharged solutes on protein-folding equilibria.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

23 August 2017

Polarizable force fields

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Density-functional exchange-energy approximation with correct asymptotic behavior

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Mechanism of the stabilization of ribonuclease A by sorbitol: preferential hydration is greater for the denatured then for the native protein

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Effect of sugar alcohols on the composition and metabolism of a mixed culture of oral bacteria grown in a chemostat

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizable Force Fields: History, Test Cases, and Prospects

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Development of CHARMM polarizable force field for nucleic acid bases based on the classical Drude oscillator model

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Protein and DNA destabilization by osmolytes: the other side of the coin.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Predict the glass transition temperature of glycerol-water binary cryoprotectant by molecular dynamic simulation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Role of hydrogen bonds in the fast dynamics of binary glasses of trehalose and glycerol: a molecular dynamics simulation study

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Sugar alcohols as bulk sweeteners

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Free-energy landscape of glycerol permeation through aquaglyceroporin GlpF determined from steered molecular dynamics simulations

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Molecular dynamics simulation of nanoconfined glycerol.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Effects of co-solvents on peptide hydration water structure and dynamics

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Evaluation and optimization of a force field for crystalline forms of mannitol and sorbitol

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizable empirical force field for aromatic compounds based on the classical drude oscillator

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Improved vitrification solutions based on the predictability of vitrification solution toxicity

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Mechanism of protein stabilization by glycerol: preferential hydration in glycerol-water mixtures

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Calorimetric study on thermal denaturation of lysozyme in polyol-water mixtures

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polymer-protein interactions. Comparison of experiment and excluded volume theory.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Constructing a force interaction model for thermal conductivity computation using molecular dynamics simulation: ethylene glycol as an example.

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Molecular basis for polyol-induced protein stability revealed by molecular dynamics simulations

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

The SAMPL2 blind prediction challenge: introduction and overview.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Mechanisms of protein stabilization and prevention of protein aggregation by glycerol

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Erythritol is a sweet antioxidant.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

The impact of polyols on water structure in solution: a computational study.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Transferable force field for alcohols and polyalcohols

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Diversity of solvent dependent energy transfer pathways in heme proteins

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Antiplasticization and local elastic constants in trehalose and glycerol mixtures

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Molecular dynamics simulations of microstructure and mixing dynamics of cryoprotective solvents in water and in the presence of a lipid membrane

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Molecular solvation in water-methanol and water-sorbitol mixtures: the roles of preferential hydration, hydrophobicity, and the equation of state.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Structural influence of mono and polyhydric alcohols on the stabilization of collagen

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Structure and hydrogen bonding in neat N-methylacetamide: classical molecular dynamics and Raman spectroscopy studies of a liquid of peptidic fragments

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Coupling between lysozyme and glycerol dynamics: microscopic insights from molecular-dynamics simulations

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

The effects of polyols on the thermal stability of calf thymus DNA.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Electricity generation from polyalcohols in single-chamber microbial fuel cells

2 September 2018

1 reference

A polarizable model of water for molecular dynamics simulations of biomolecules

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

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

21 January 2018

1 reference

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

21 January 2018

1 reference

Secondary structure changes and peptic hydrolysis of beta-lactoglobulin induced by diols

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3902549

Stabilization of yeast hexokinase A by polyol osmolytes: Correlation with the physicochemical properties of aqueous solutions

2 October 2018

1 reference

Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution

21 January 2018

1 reference

A simple polarizable model of water based on classical Drude oscillators

21 January 2018

1 reference

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model

21 January 2018

1 reference

Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers

21 January 2018

1 reference

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Quantum Mechanical Analysis of 1,2-Ethanediol Conformational Energetics and Hydrogen Bonding

21 January 2018

1 reference

Polyol-induced molten globule of cytochrome c: an evidence for stabilization by hydrophobic interaction

21 January 2018

1 reference

12 December 2020

Osmolyte-induced changes in protein conformational equilibria

1 reference

12 December 2020

Can the pentitol-hexitol theory explain the clinical observations made with xylitol?

1 reference

12 December 2020

Use of the Inorganic Crystal Structure Database as a problem solving tool

1 reference

12 December 2020

Hydrogen bonding and the cryoprotective properties of glycerol/water mixtures

1 reference

12 December 2020

Inertial suppression of protein dynamics in a binary glycerol-trehalose glass

1 reference

12 December 2020

Stabilizing effect of polyols is sensitive to inherent stability of protein

1 reference

12 December 2020

Physical properties at the base for the development of an all-atom force field for ethylene glycol

1 reference

12 December 2020

Molecular dynamics study of effects of temperature and concentration on hydrogen-bond abilities of ethylene glycol and glycerol: implications for cryopreservation

1 reference

12 December 2020

Theoretical calculation of the OH vibrational overtone spectra of 1-n alkane diols (n = 2-4): origin of disappearing hydrogen-bonded OH peak

1 reference

12 December 2020

Molecular dynamics simulation study of glycerol-water liquid mixtures

1 reference

12 December 2020

Increased thermal stability of proteins in the presence of sugars and polyols

1 reference

12 December 2020

On the structural stability and solvent denaturation of proteins. I. Denaturation by the alcohols and glycols

1 reference

12 December 2020

The Effects of Polyhydric and Monohydric Alcohols on the Heat Induced Reversible Denaturation of Chymotrypsinogen A

1 reference

12 December 2020

The peptide backbone plays a dominant role in protein stabilization by naturally occurring osmolytes

1 reference

12 December 2020

Sugars and polyols inhibit fibrillogenesis of type I collagen by disrupting hydrogen-bonded water bridges between the helices

1 reference

12 December 2020

Hydration properties of xylitol: computer simulation

1 reference

12 December 2020

Identifiers

DOI

10.1002/BIP.22286

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23703219%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

PubMed publication ID

23703219

1 reference