(Q37212896)

19 August 2017

Two Relations to Estimate Membrane Permeability Using Milestoning (English)

1 reference

19 August 2017

Christopher T Lee

2

0 references

author name string

Lane W Votapka

series ordinal

1

1 reference

19 August 2017

Rommie E Amaro

series ordinal

3

1 reference

19 August 2017

language of work or name

English

0 references

publication date

6 May 2016

1 reference

Journal of Physical Chemistry B

19 August 2017

1 reference

19 August 2017

120

1 reference

19 August 2017

33

1 reference

19 August 2017

8606-8616

1 reference

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

19 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Molecular simulation of nonfacilitated membrane permeation.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Modeling kinetics and equilibrium of membranes with fields: milestoning analysis and implication to permeation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Discriminating between anomalous diffusion and transient behavior in microheterogeneous environments.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Anomalous diffusion of single particles in cytoplasm

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Solvent fluctuations in hydrophobic cavity-ligand binding kinetics

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Prediction of hydrodynamic and other solution properties of rigid proteins from atomic- and residue-level models

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Diffusion, crowding & protein stability in a dynamic molecular model of the bacterial cytoplasm

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Distribution of amino acids in a lipid bilayer from computer simulations.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Position-resolved free energy of solvation for amino acids in lipid membranes from molecular dynamics simulations.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Liposomal drug transport: a molecular perspective from molecular dynamics simulations in lipid bilayers

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Can the pharmaceutical industry reduce attrition rates?

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Permeation across hydrated DPPC lipid bilayers: simulation of the titrable amphiphilic drug valproic acid

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Computational study of peptide permeation through membrane: Searching for hidden slow variables

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Convergence of Free Energy Profile of Coumarin in Lipid Bilayer

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Revisiting and computing reaction coordinates with Directional Milestoning

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Milestoning without a Reaction Coordinate

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Partitioning of amino acid side chains into lipid bilayers: results from computer simulations and comparison to experiment

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Calculation of Lipid-Bilayer Permeabilities Using an Average Force.

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Transfer of arginine into lipid bilayers is nonadditive.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Diffusion constant of K+ inside Gramicidin A: a comparative study of four computational methods.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Behaviour of small solutes and large drugs in a lipid bilayer from computer simulations

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Anomalous diffusion of proteins due to molecular crowding.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Computing time scales from reaction coordinates by milestoning.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Mechanism of unassisted ion transport across membrane bilayers

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5002937

Functional group dependence of solute partitioning to various locations within a DOPC bilayer: a comparison of molecular dynamics simulations with experiment

3 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27154639

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Effects of Cholesterol on the Thermodynamics and Kinetics of Passive Transport of Water through Lipid Membranes

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27154639

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Why Can Hydrogen Sulfide Permeate Cell Membranes?

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27154639

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1021/ACS.JPCB.6B02814

1 reference

19 August 2017

1 reference

19 August 2017

PubMed publication ID

27154639

1 reference