First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids (Q31046295)

15 August 2017

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids (English)

1 reference

15 August 2017

Matti Ropo

1

0 references

Volker Blum

object named as

Volker Blum

series ordinal

4

0 references

Carsten Baldauf

series ordinal

3

object named as

Carsten Baldauf

1 reference

15 August 2017

Markus Schneider

2

1 reference

15 August 2017

16 February 2016

1 reference

15 August 2017

1 reference

15 August 2017

3

1 reference

15 August 2017

160009

1 reference

Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures.

15 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Native like helices in a specially designed β peptide in the gas phase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

How cations change peptide structure.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Gas phase basicities of polyfunctional molecules. Part 3: Amino acids

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Metal Toxicity at the Synapse: Presynaptic, Postsynaptic, and Long-Term Effects

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Open Babel: An open chemical toolbox

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

A novel calcium-binding site of von Willebrand factor A2 domain regulates its cleavage by ADAMTS13

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Parallel tempering: theory, applications, and new perspectives

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Structural differences between Pb2 - and Ca2 -binding sites in proteins: implications with respect to toxicity

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Revealing the multiple structures of serine

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Canonical sampling through velocity rescaling

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Ab initio simulations of protein-folding pathways by molecular dynamics with the united-residue model of polypeptide chains

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Structural and Functional Aspects of Metal Sites in Biology

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Global optimization of clusters, crystals, and biomolecules.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Ab initio characterization of building units in peptides and proteins.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Generalized Gradient Approximation Made Simple

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

VMD: visual molecular dynamics

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Protein metal-binding sites

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

The ab initio assigning of the vibrational probing modes of tryptophan: linear shifting of approximate anharmonic frequencies vs. multiplicative scaling of harmonic frequencies.

21 June 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Ab initio studies of aspartic acid conformers in gas phase and in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Experimental and theoretical studies of sodium cation interactions with the acidic amino acids and their amide derivatives

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Glycine and its hydrated complexes: a matrix isolation infrared study.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Investigation of conformation-dependent properties of L-phenylalanine in neutral and radical cations by using a density functional taking into account noncovalent interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Systematic ab initio studies of the conformers and conformational distribution of gas-phase tyrosine

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

The gas phase conformers and vibrational spectra of valine, leucine and isoleucine: An ab initio study

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

An exploration of conformational search of leucine molecule and their vibrational spectra in gas phase using ab initio methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Mid-IR spectra of different conformers of phenylalanine in the gas phase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Role of excited-state hydrogen detachment and hydrogen-transfer processes for the excited-state deactivation of an aromatic dipeptide: N-acetyl tryptophan methyl amide.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Experimental and theoretical observation of different intramolecular H-bonds in lysine conformations

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Conformers of gaseous proline

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Heavy metal ions are potent inhibitors of protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Inhomogeneous Electron Gas

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH( ).

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

An efficient newton-like method for molecular mechanics energy minimization of large molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Replica Monte Carlo simulation of spin glasses.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Replica-exchange molecular dynamics method for protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Free gold clusters: beyond the static, monostructure description.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

MP2 energy evaluation by direct methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

21 January 2018

The ORCA program system

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Long-range correlation energy calculated from coupled atomic response functions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

21 January 2018

Basis-set extrapolation

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

First Principle Computational Study on the Full Conformational Space ofl-Proline Diamides

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Docking of calcium ions in proteins with flexible side chains and deformable backbones

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]

21 January 2018

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys H( )vs. Ac-Lys-Ala19 H( ) and the current reach of DFT.

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4755128

Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas Phase and in Solution

25 November 2018

1 reference

12 December 2020

Atoms-in-molecules study of the genetically encoded amino acids. II. Computational study of molecular geometries

1 reference

12 December 2020

Exchange frequency in replica exchange molecular dynamics

1 reference

12 December 2020

Fingerprint IR Spectroscopy to Probe Amino Acid Conformations in the Gas Phase

1 reference

12 December 2020

Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers

1 reference

12 December 2020

Conformational analysis of arginine in gas phase--a strategy for scanning the potential energy surface effectively

1 reference

12 December 2020

Density Functional Theory Study of Conformation-Dependent Properties of Neutral and Radical Cationic l-Tyrosine and l-Tryptophan

1 reference

12 December 2020

DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine

1 reference

12 December 2020

Comprehensive analysis of energy minima of the 20 natural amino acids

1 reference

12 December 2020

Acid-base thermochemistry of gaseous oxygen and sulfur substituted amino acids (Ser, Thr, Cys, Met)

1 reference

12 December 2020

A matrix isolation study on Ac-Gly-NHMe and Ac-l-Ala-NHMe, the simplest chiral and achiral building blocks of peptides and proteins

1 reference

12 December 2020

Potential energy surface and matrix isolation FT-IR study of isoleucine

1 reference

12 December 2020

Gas-phase structures and thermochemistry of neutral histidine and its conjugated acid and base

1 reference

12 December 2020

Relative calcium-binding strengths of amino acids determined using the kinetic method

1 reference

12 December 2020

Secondary Structure of Ac-Alan-LysH Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Ab initio molecular simulations with numeric atom-centered orbitals

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Efficient integration for all-electron electronic structure calculation using numeric basis functions

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

1 reference

https://api.crossref.org/works/10.1038/SDATA.2016.9

7 January 2021

Identifiers

DOI

10.1038/SDATA.2016.9

1 reference

PMC publication ID

4755128

Dimensions Publication ID

15 August 2017

0 references

1 reference

PMC publication ID

4755128

15 August 2017

PubMed publication ID

26881946

1 reference

PMC publication ID

4755128