(Q36523088)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

title

On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

Juan Manuel Ortiz-Sanchez

22 February 2020

author

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

Riccardo Baron

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

author name string

Kathleen E Rogers

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

Mikolai Fajer

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

César Augusto F de Oliveira

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

J Andrew McCammon

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

publication date

26 October 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Theory and Computation

22 February 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

volume

9

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

page(s)

46-53

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril

22 February 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

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=3541752

Acyclic cucurbit[n]uril molecular containers enhance the solubility and bioactivity of poorly soluble pharmaceuticals

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Simulating water with rigid non-polarizable models: a general perspective

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

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=3541752

Ligand binding to protein-binding pockets with wet and dry regions

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Molecular binding: Under water's influence

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

How Can Hydrophobic Association Be Enthalpy Driven?

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Water in cavity-ligand recognition

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Toxicology and drug delivery by cucurbit[n]uril type molecular containers

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Dewetting transitions in protein cavities

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

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=3541752

Solubilisation and cytotoxicity of albendazole encapsulated in cucurbit[n]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=3541752

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=3541752

Automatic atom type and bond type perception in molecular 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=3541752

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=3541752

The Amber biomolecular simulation programs

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

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=3541752

The cucurbit[n]uril family

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

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=3541752

Calculation of cyclodextrin binding affinities: energy, entropy, and implications for drug 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=3541752

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=3541752

The statistical-thermodynamic basis for computation of binding affinities: a critical review

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Nonlinear scaling schemes for Lennard-Jones interactions in free energy 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=3541752

Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibility

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3541752

Molecular dynamics simulation for polymers in the presence of a heat bath

21 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23316123

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A Note on the Standard State's Binding Free Energy

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23316123

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/CT300515N

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

PubMed publication ID

23316123

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23316123%20AND%20SRC:MED&resulttype=core&format=json