(Q48614780)

13 February 2018

title

Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking (English)

1 reference

computational mathematics

23 December 2023

main subject

automation

0 references

1 reference

23 December 2023

author name string

José Mario Martínez

1

1 reference

13 February 2018

Leandro Martínez

2

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13 February 2018

language of work or name

English

1 reference

National Center for Biotechnology Information

PubMed ID

12692791

reference URL

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=pubmed&retmode=json&id=12692791

23 December 2023

publication date

1 May 2003

1 reference

13 February 2018

full work available at URL

https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.10216

1 reference

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.10216

23 December 2023

1 reference

Journal of Computational Chemistry

23 December 2023

published in

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13 February 2018

volume

24

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13 February 2018

page(s)

819-825

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13 February 2018

issue

7

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13 February 2018

Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution

cites work

2

1 reference

A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials

23 December 2023

3

1 reference

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23 December 2023

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1 reference

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23 December 2023

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AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

23 December 2023

8

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

23 December 2023

9

1 reference

On the limited memory BFGS method for large scale optimization

23 December 2023

10

1 reference

Updating quasi-Newton matrices with limited storage

23 December 2023

11

1 reference

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

23 December 2023

12

1 reference

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

23 December 2023

16

1 reference

The Pursuit of Perfect Packing

23 December 2023

17

1 reference

23 December 2023

Trust Region Methods

19

1 reference

A structural role for hormone in the thyroid hormone receptor.

23 December 2023

30

1 reference

23 December 2023

Identifiers

DOI

10.1002/JCC.10216

1 reference

13 February 2018

DBLP publication ID

journals/jcc/MartinezM03

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

13 February 2018