(Q30275590)

10 January 2018

title

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset (English)

1 reference

10 January 2018

molecular dynamics simulation

main subject

0 references

lessons learned

1 reference

Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

inferred from title

corrigendum / erratum

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author name string

Michael R Shirts

1

1 reference

10 January 2018

Christoph Klein

2

1 reference

10 January 2018

Jason M Swails

3

1 reference

10 January 2018

Jian Yin

4

1 reference

10 January 2018

Michael K Gilson

5

1 reference

10 January 2018

David L Mobley

6

1 reference

10 January 2018

David A Case

7

1 reference

10 January 2018

Ellen D Zhong

8

1 reference

10 January 2018

publication date

27 October 2016

1 reference

10 January 2018

Journal of Computer - Aided Molecular Design

published in

1 reference

10 January 2018

volume

31

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10 January 2018

issue

1

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10 January 2018

page(s)

147-161

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10 January 2018

Overview of the SAMPL5 host-guest challenge: Are we doing better?

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

Acyclic cucurbit[n]uril-type molecular containers: influence of aromatic walls on their function as solubilizing excipients for insoluble drugs

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

Molecular containers assembled through the hydrophobic effect

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

Binding of cyclic carboxylates to octa-acid deep-cavity cavitand

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

ACPYPE - AnteChamber PYthon Parser interfacE

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

Accurate and efficient corrections for missing dispersion interactions in molecular simulations

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5581938

The SAMPL2 blind prediction challenge: introduction and overview.

3 June 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-016-9977-1

Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-016-9977-1

Direct-Space Corrections Enable Fast and Accurate Lorentz-Berthelot Combination Rule Lennard-Jones Lattice Summation.

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-016-9977-1

Isotropic periodic sum: a method for the calculation of long-range interactions.

21 January 2018

1 reference

12 December 2020

Application of Ewald summations to long-range dispersion forces

1 reference

12 December 2020

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

1 reference

12 December 2020

Guest-mediated switching of the assembly state of a water-soluble deep-cavity cavitand

1 reference

12 December 2020

10.1007/S10822-016-9977-1

Identifiers

DOI

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/jwygjndeubckvhqm6d7c6nkmgm

30 July 2022

journals/jcamd/ShirtsKSYGMCZ17

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

release_jwygjndeubckvhqm6d7c6nkmgm

28 January 2021

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/jwygjndeubckvhqm6d7c6nkmgm

30 July 2022

https://api.fatcat.wiki/v0/release/jwygjndeubckvhqm6d7c6nkmgm

1 reference

30 July 2022

https://api.fatcat.wiki/v0/release/jwygjndeubckvhqm6d7c6nkmgm

PubMed publication ID

1 reference

30 July 2022