Special Issue "Advances in Biomolecular Simulation"

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".

Deadline for manuscript submissions: closed (30 April 2012)

Special Issue Editor

Guest Editor
Dr. Sang Kyu Kwak
School of Nano-Bioscience and Chemical Engineering, Ulsan National Institute of Science and Technology, Ulsan 689-798, Korea
E-Mail: skkwak@unist.ac.kr

Special Issue Information

Dear Colleagues,

Molecular modeling and simulation studies have been adopted in the fields of biochemistry, molecular biology, and biophysics since its first successful application into the protein simulation. Its well-descriptive ability on atomistic details is the key nature of the welcome acceptance in such scientifically driven fields. Certainly this trend has been significantly increased with the inextricable help of the advance of computer technology and the development of various simulation methodologies. Towards great discoveries of biological systems and phenomena using the biomolecular simulation approaches, we invite scientific research papers and reviews, which particularly concentrate on two main themes. The first theme is about theoretical analysis and determination of protein structures (i.e. primary to quaternary), properties (i.e. physical, chemical, electrical), complexes (i.e. macromolecules with nucleic acids), interactions (i.e. solvent effects, agglomeration, crystallization, folding/unfolding), and functionalities (i.e. roles in cells or through cell membranes, possible mutation). The second theme is about development and application of biomolecular simulation methods, which include sampling, force-field, multiscale approach (i.e. ab-intio, atomistic, coarse-grained) including parallel programming. Addition to indicated themes, it is highly recommended in this special issue if new advanced simulation techniques are introduced, new biological phenomena are found, and entire cell is simulated at atomistic level.

Dr. Sang Kyu Kwak
Guest Editor

Keywords

  • protein structures, properties, complexes, and functionalities
  • protein-cell interaction
  • protein aggregation and crystallization
  • molecular dynamics simulation
  • Monte Carlo simulation
  • multiscale and parallel approach for biological macromolecules

Published Papers (9 papers)

by ,  and
Int. J. Mol. Sci. 2012, 13(9), 11000-11011; doi:10.3390/ijms130911000
Received: 26 July 2012; in revised form: 15 August 2012 / Accepted: 22 August 2012 / Published: 5 September 2012
Show/Hide Abstract | Cited by 1 | PDF Full-text (628 KB) | HTML Full-text | XML Full-text

by , , ,  and
Int. J. Mol. Sci. 2012, 13(8), 9709-9740; doi:10.3390/ijms13089709
Received: 11 May 2012; in revised form: 6 July 2012 / Accepted: 11 July 2012 / Published: 3 August 2012
Show/Hide Abstract | PDF Full-text (625 KB) | HTML Full-text | XML Full-text

by  and
Int. J. Mol. Sci. 2012, 13(7), 8998-9013; doi:10.3390/ijms13078998
Received: 3 May 2012; in revised form: 3 July 2012 / Accepted: 11 July 2012 / Published: 19 July 2012
Show/Hide Abstract | PDF Full-text (1437 KB) | HTML Full-text | XML Full-text | Supplementary Files

by  and
Int. J. Mol. Sci. 2012, 13(6), 7798-7827; doi:10.3390/ijms13067798
Received: 2 May 2012; in revised form: 8 June 2012 / Accepted: 12 June 2012 / Published: 21 June 2012
Show/Hide Abstract | Cited by 9 | PDF Full-text (6798 KB) | HTML Full-text | XML Full-text

by , ,  and
Int. J. Mol. Sci. 2012, 13(6), 7138-7148; doi:10.3390/ijms13067138
Received: 11 April 2012; in revised form: 10 May 2012 / Accepted: 29 May 2012 / Published: 11 June 2012
Show/Hide Abstract | Cited by 1 | PDF Full-text (1081 KB) | HTML Full-text | XML Full-text

by ,  and
Int. J. Mol. Sci. 2012, 13(6), 6665-6678; doi:10.3390/ijms13066665
Received: 23 April 2012; in revised form: 16 May 2012 / Accepted: 21 May 2012 / Published: 30 May 2012
Show/Hide Abstract | Cited by 5 | PDF Full-text (198 KB) | HTML Full-text | XML Full-text | Supplementary Files

by ,  and
Int. J. Mol. Sci. 2012, 13(4), 5207-5229; doi:10.3390/ijms13045207
Received: 22 March 2012; in revised form: 17 April 2012 / Accepted: 19 April 2012 / Published: 24 April 2012
Show/Hide Abstract | Cited by 1 | PDF Full-text (519 KB) | HTML Full-text | XML Full-text | Supplementary Files
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by ,  and
Int. J. Mol. Sci. 2012, 13(2), 1720-1732; doi:10.3390/ijms13021720
Received: 16 December 2011; in revised form: 20 January 2012 / Accepted: 29 January 2012 / Published: 7 February 2012
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abstract graphic

by , ,  and
Int. J. Mol. Sci. 2011, 12(11), 8259-8274; doi:10.3390/ijms12118259
Received: 22 July 2011; in revised form: 12 October 2011 / Accepted: 7 November 2011 / Published: 21 November 2011
Show/Hide Abstract | Cited by 4 | PDF Full-text (717 KB) | HTML Full-text | XML Full-text

Last update: 26 February 2014

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