(Q51604998)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

title

Let's get honest about sampling (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

author name string

David L Mobley

series ordinal

1

1 reference

http://europepmc.org/abstract/MED/22113833

8 April 2018

publication date

24 November 2011

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computer - Aided Molecular Design

17 January 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

volume

26

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

page(s)

93-95

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

https://scigraph.springernature.com/pub.10.1007/s10822-011-9497-y

17 January 2020

exact match

0 references

cites work

Limits of Free Energy Computation for Protein-Ligand Interactions

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Massively parallel computation of absolute binding free energy with well-equilibrated states

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Method for computing protein binding affinity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Predicting absolute ligand binding free energies to a simple model site

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Advances in all atom sampling methods for modeling protein-ligand binding affinities

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Alchemical free energy calculations and multiple conformational substates

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

How fast-folding proteins fold

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Pathway and mechanism of drug binding to G-protein-coupled receptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

How does a drug molecule find its target binding site?

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

On the use of orientational restraints and symmetry corrections in alchemical free energy calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-011-9497-Y

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22113833

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22113833

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A multistep approach to structure-based drug design: studying ligand binding at the human neutrophil elastase

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22113833

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-011-9497-Y

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22113833%20AND%20SRC:MED&resulttype=core&format=json

17 January 2020

DBLP publication ID

journals/jcamd/Mobley12

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference