(Q36344868)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26574247%20AND%20SRC:MED&resulttype=core&format=json

29 February 2020

title

Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models (English)

1 reference

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29 February 2020

0 references

1

1 reference

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29 February 2020

author name string

Jian Yin

2

1 reference

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29 February 2020

Niel M Henriksen

3

1 reference

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29 February 2020

Andrew T Fenley

4

1 reference

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29 February 2020

Michael K Gilson

5

1 reference

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29 February 2020

publication date

18 September 2015

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26574247%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Theory and Computation

29 February 2020

published in

1 reference

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29 February 2020

volume

11

1 reference

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29 February 2020

issue

10

1 reference

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29 February 2020

page(s)

4555-4564

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26574247%20AND%20SRC:MED&resulttype=core&format=json

Optimizing Protein-Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field

29 February 2020

cites work

1 reference

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Thermodynamic profiles of salt effects on a host-guest system: new insight into the Hofmeister effect

30 September 2017

1 reference

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Bridging Calorimetry and Simulation through Precise Calculations of Cucurbituril-Guest Binding Enthalpies

30 September 2017

1 reference

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Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.

30 September 2017

1 reference

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Lipid14: The Amber Lipid Force Field.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The SAMPL4 host-guest blind prediction challenge: an overview.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Twenty-five years of nucleic acid simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Deep-cavity cavitand octa acid as a hydrogen donor: photofunctionalization with nitrenes generated from azidoadamantanes.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Anion binding to hydrophobic concavity is central to the salting-in effects of Hofmeister chaotropes

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Improved side-chain torsion potentials for the Amber ff99SB protein force field

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force field

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Host-guest complexes with protein-ligand-like affinities: computational analysis and design

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The MARTINI force field: coarse grained model for biomolecular simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

On the characterization of host-guest complexes: surface tension, calorimetry, and molecular dynamics of cyclodextrins with a non-ionic surfactant.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The cucurbit[n]uril family: prime components for self-sorting systems.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Complexation of ferrocene derivatives by the cucurbit[7]uril host: a comparative study of the cucurbituril and cyclodextrin host families

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Novel molecular drug carrier: encapsulation of oxaliplatin in cucurbit[7]uril and its effects on stability and reactivity of the drug

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Development and testing of a general amber force field

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Force fields for protein simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Inclusion of methylviologen in cucurbit[7]uril

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The effects of salt on the TATA binding protein-DNA interaction from a hyperthermophilic archaeon

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The Structure of the Potassium Channel: Molecular Basis of K+ Conduction and Selectivity

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Building Water Models: A Different Approach

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The Hofmeister series: salt and solvent effects on interfacial phenomena

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Salt effect on hydrophobic interactions in precipitation and chromatography of proteins: an interpretation of the lyotropic series

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

The SAMPL2 blind prediction challenge: introduction and overview.

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of L-histidine and zwitterionic L-histidine

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Determination of binding strengths of a host-guest complex using resonance Raman scattering.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Sequence recognition and self-sorting of a dipeptide by cucurbit[6]uril and cucurbit[7]uril

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+, and Zn2+) and water coordination on the structure of glycine and zwitterionic glycine

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Salt effects on the apparent stability of the cucurbit[7]uril-methyl viologen inclusion complex

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Cucurbituril homologues and derivatives: new opportunities in supramolecular chemistry

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4668924

Complexation Thermodynamics of Cyclodextrins

5 December 2018

1 reference

12 December 2020

Guest Binding Dynamics with Cucurbit[7]uril in the Presence of Cations

1 reference

12 December 2020

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

1 reference

12 December 2020

A highly salt-dependent enthalpy change for Escherichia coli SSB protein-nucleic acid binding due to ion-protein interactions

1 reference

12 December 2020

Conformational stability and catalytic activity of HIV-1 protease are both enhanced at high salt concentration

1 reference

12 December 2020

Calorimetric studies of E. coli SSB protein-single-stranded DNA interactions. Effects of monovalent salts on binding enthalpy

1 reference

12 December 2020

Identifiers

DOI

10.1021/ACS.JCTC.5B00676

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26574247%20AND%20SRC:MED&resulttype=core&format=json

29 February 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26574247%20AND%20SRC:MED&resulttype=core&format=json

29 February 2020

PubMed publication ID

26574247

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26574247%20AND%20SRC:MED&resulttype=core&format=json